2-(1-adamantyl)ethanol;but-3-en-1-ol;3-butylpyridine;but-2-yn-1-ol;2-cyclopentylethanol;cyclopropylmethanol;(3S)-3,7-dimethyloct-6-en-1-ol;ethanol;2-(4-fluorophenyl)ethanol;hept-2-yn-1-ol;hexan-1-ol;methanol;4-methoxybutan-1-ol;2-methylpentane;oct-3-yn-1-ol;oct-7-yn-1-ol;pentylbenzene;pent-1-yne;3-phenylpropan-1-ol;3-piperidin-1-ylpropan-1-ol;1-propyl-3-(trifluoromethyl)benzene;2-thiophen-3-ylethanol

C150H260F4N2O18S — CID 161266754

IUPAC2-(1-adamantyl)ethanol;but-3-en-1-ol;3-butylpyridine;but-2-yn-1-ol;2-cyclopentylethanol;cyclopropylmethanol;(3S)-3,7-dimethyloct-6-en-1-ol;ethanol;2-(4-fluorophenyl)ethanol;hept-2-yn-1-ol;hexan-1-ol;methanol;4-methoxybutan-1-ol;2-methylpentane;oct-3-yn-1-ol;oct-7-yn-1-ol;pentylbenzene;pent-1-yne;3-phenylpropan-1-ol;3-piperidin-1-ylpropan-1-ol;1-propyl-3-(trifluoromethyl)benzene;2-thiophen-3-ylethanol
SMILESC#CCCC.C#CCCCCCCO.C=CCCO.CC#CCO.CC(C)=CCC[C@H](C)CCO.CCCC(C)C.CCCCC#CCCO.CCCCC#CCO.CCCCCCO.CCCCCc1ccccc1.CCCCc1cccnc1.CCCc1cccc(C(F)(F)F)c1.CCO.CO.COCCCCO.OCC1CC1.OCCC12CC3CC(CC(C3)C1)C2.OCCC1CCCC1.OCCCN1CCCCC1.OCCCc1ccccc1.OCCc1ccc(F)cc1.OCCc1ccsc1
InChIInChI=1S/C12H20O.C11H16.C10H11F3.C10H20O.C9H13N.C9H12O.C8H9FO.C8H17NO.2C8H14O.C7H14O.C7H12O.C6H8OS.C6H14O.C6H14.C5H12O2.C5H8.2C4H8O.C4H6O.C2H6O.CH4O/c13-2-1-12-6-9-3-10(7-12)5-11(4-9)8-12;1-2-3-5-8-11-9-6-4-7-10-11;1-2-4-8-5-3-6-9(7-8)10(11,12)13;1-9(2)5-4-6-10(3)7-8-11;1-2-3-5-9-6-4-7-10-8-9;10-8-4-7-9-5-2-1-3-6-9;9-8-3-1-7(2-4-8)5-6-10;10-8-4-7-9-5-2-1-3-6-9;2*1-2-3-4-5-6-7-8-9;8-6-5-7-3-1-2-4-7;1-2-3-4-5-6-7-8;7-3-1-6-2-4-8-5-6;1-2-3-4-5-6-7;1-4-5-6(2)3;1-7-5-3-2-4-6;1-3-5-4-2;5-3-4-1-2-4;2*1-2-3-4-5;1-2-3;1-2/h9-11,13H,1-8H2;4,6-7,9-10H,2-3,5,8H2,1H3;3,5-7H,2,4H2,1H3;5,10-11H,4,6-8H2,1-3H3;4,6-8H,2-3,5H2,1H3;1-3,5-6,10H,4,7-8H2;1-4,10H,5-6H2;10H,1-8H2;9H,2-4,7-8H2,1H3;1,9H,3-8H2;7-8H,1-6H2;8H,2-4,7H2,1H3;2,4-5,7H,1,3H2;7H,2-6H2,1H3;6H,4-5H2,1-3H3;6H,2-5H2,1H3;1H,4-5H2,2H3;4-5H,1-3H2;2,5H,1,3-4H2;5H,4H2,1H3;3H,2H2,1H3;2H,1H3/t;;;10-;;;;;;;;;;;;;;;;;;/m...0................../s1
InChIKeyVDHDULSWZVAWIP-HZXWMZMQSA-N
MW2487.78 g/mol
LogP32.18
Rot. Bonds52

About 2-(1-adamantyl)ethanol;but-3-en-1-ol;3-butylpyridine;but-2-yn-1-ol;2-cyclopentylethanol;cyclopropylmethanol;(3S)-3,7-dimethyloct-6-en-1-ol;ethanol;2-(4-fluorophenyl)ethanol;hept-2-yn-1-ol;hexan-1-ol;methanol;4-methoxybutan-1-ol;2-methylpentane;oct-3-yn-1-ol;oct-7-yn-1-ol;pentylbenzene;pent-1-yne;3-phenylpropan-1-ol;3-piperidin-1-ylpropan-1-ol;1-propyl-3-(trifluoromethyl)benzene;2-thiophen-3-ylethanol

2-(1-adamantyl)ethanol;but-3-en-1-ol;3-butylpyridine;but-2-yn-1-ol;2-cyclopentylethanol;cyclopropylmethanol;(3S)-3,7-dimethyloct-6-en-1-ol;ethanol;2-(4-fluorophenyl)ethanol;hept-2-yn-1-ol;hexan-1-ol;methanol;4-methoxybutan-1-ol;2-methylpentane;oct-3-yn-1-ol;oct-7-yn-1-ol;pentylbenzene;pent-1-yne;3-phenylpropan-1-ol;3-piperidin-1-ylpropan-1-ol;1-propyl-3-(trifluoromethyl)benzene;2-thiophen-3-ylethanol (PubChem CID 161266754) has the molecular formula C150H260F4N2O18S and a molecular weight of 2487.78 g/mol. Its IUPAC name is 2-(1-adamantyl)ethanol;but-3-en-1-ol;3-butylpyridine;but-2-yn-1-ol;2-cyclopentylethanol;cyclopropylmethanol;(3S)-3,7-dimethyloct-6-en-1-ol;ethanol;2-(4-fluorophenyl)ethanol;hept-2-yn-1-ol;hexan-1-ol;methanol;4-methoxybutan-1-ol;2-methylpentane;oct-3-yn-1-ol;oct-7-yn-1-ol;pentylbenzene;pent-1-yne;3-phenylpropan-1-ol;3-piperidin-1-ylpropan-1-ol;1-propyl-3-(trifluoromethyl)benzene;2-thiophen-3-ylethanol.

Molecular Properties

Compound Name2-(1-adamantyl)ethanol;but-3-en-1-ol;3-butylpyridine;but-2-yn-1-ol;2-cyclopentylethanol;cyclopropylmethanol;(3S)-3,7-dimethyloct-6-en-1-ol;ethanol;2-(4-fluorophenyl)ethanol;hept-2-yn-1-ol;hexan-1-ol;methanol;4-methoxybutan-1-ol;2-methylpentane;oct-3-yn-1-ol;oct-7-yn-1-ol;pentylbenzene;pent-1-yne;3-phenylpropan-1-ol;3-piperidin-1-ylpropan-1-ol;1-propyl-3-(trifluoromethyl)benzene;2-thiophen-3-ylethanol
PubChem CID161266754
Molecular FormulaC150H260F4N2O18S
Molecular Weight2487.78 g/mol
Exact Mass2485.91
IUPAC Name2-(1-adamantyl)ethanol;but-3-en-1-ol;3-butylpyridine;but-2-yn-1-ol;2-cyclopentylethanol;cyclopropylmethanol;(3S)-3,7-dimethyloct-6-en-1-ol;ethanol;2-(4-fluorophenyl)ethanol;hept-2-yn-1-ol;hexan-1-ol;methanol;4-methoxybutan-1-ol;2-methylpentane;oct-3-yn-1-ol;oct-7-yn-1-ol;pentylbenzene;pent-1-yne;3-phenylpropan-1-ol;3-piperidin-1-ylpropan-1-ol;1-propyl-3-(trifluoromethyl)benzene;2-thiophen-3-ylethanol
SMILESC#CCCC.C#CCCCCCCO.C=CCCO.CC#CCO.CC(C)=CCC[C@H](C)CCO.CCCC(C)C.CCCCC#CCCO.CCCCC#CCO.CCCCCCO.CCCCCc1ccccc1.CCCCc1cccnc1.CCCc1cccc(C(F)(F)F)c1.CCO.CO.COCCCCO.OCC1CC1.OCCC12CC3CC(CC(C3)C1)C2.OCCC1CCCC1.OCCCN1CCCCC1.OCCCc1ccccc1.OCCc1ccc(F)cc1.OCCc1ccsc1
InChIInChI=1S/C12H20O.C11H16.C10H11F3.C10H20O.C9H13N.C9H12O.C8H9FO.C8H17NO.2C8H14O.C7H14O.C7H12O.C6H8OS.C6H14O.C6H14.C5H12O2.C5H8.2C4H8O.C4H6O.C2H6O.CH4O/c13-2-1-12-6-9-3-10(7-12)5-11(4-9)8-12;1-2-3-5-8-11-9-6-4-7-10-11;1-2-4-8-5-3-6-9(7-8)10(11,12)13;1-9(2)5-4-6-10(3)7-8-11;1-2-3-5-9-6-4-7-10-8-9;10-8-4-7-9-5-2-1-3-6-9;9-8-3-1-7(2-4-8)5-6-10;10-8-4-7-9-5-2-1-3-6-9;2*1-2-3-4-5-6-7-8-9;8-6-5-7-3-1-2-4-7;1-2-3-4-5-6-7-8;7-3-1-6-2-4-8-5-6;1-2-3-4-5-6-7;1-4-5-6(2)3;1-7-5-3-2-4-6;1-3-5-4-2;5-3-4-1-2-4;2*1-2-3-4-5;1-2-3;1-2/h9-11,13H,1-8H2;4,6-7,9-10H,2-3,5,8H2,1H3;3,5-7H,2,4H2,1H3;5,10-11H,4,6-8H2,1-3H3;4,6-8H,2-3,5H2,1H3;1-3,5-6,10H,4,7-8H2;1-4,10H,5-6H2;10H,1-8H2;9H,2-4,7-8H2,1H3;1,9H,3-8H2;7-8H,1-6H2;8H,2-4,7H2,1H3;2,4-5,7H,1,3H2;7H,2-6H2,1H3;6H,4-5H2,1-3H3;6H,2-5H2,1H3;1H,4-5H2,2H3;4-5H,1-3H2;2,5H,1,3-4H2;5H,4H2,1H3;3H,2H2,1H3;2H,1H3/t;;;10-;;;;;;;;;;;;;;;;;;/m...0................../s1
InChIKeyVDHDULSWZVAWIP-HZXWMZMQSA-N
XLogP32.18
TPSA369.27 Ų
H-Bond Donors17
H-Bond Acceptors21
Rotatable Bonds52
Heavy Atoms175
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002487.78
LogP ≤ 532.18
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-(1-adamantyl)ethanol;but-3-en-1-ol;3-butylpyridine;but-2-yn-1-ol;2-cyclopentylethanol;cyclopropylmethanol;(3S)-3,7-dimethyloct-6-en-1-ol;ethanol;2-(4-fluorophenyl)ethanol;hept-2-yn-1-ol;hexan-1-ol;methanol;4-methoxybutan-1-ol;2-methylpentane;oct-3-yn-1-ol;oct-7-yn-1-ol;pentylbenzene;pent-1-yne;3-phenylpropan-1-ol;3-piperidin-1-ylpropan-1-ol;1-propyl-3-(trifluoromethyl)benzene;2-thiophen-3-ylethanol with MolForge

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Launch Full Analysis

Related Compounds

3-[[3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]pyridine
CID 56869553
N-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide
CID 11605797
[1-(2-pyridin-3-ylethyl)piperidin-3-yl]methanol
CID 63262723
[(4aR,6S,8aS)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-6-[2-methylpropyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
CID 67728804
3-pyridin-3-ylpropyl 5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
CID 55358758
2-[(3R)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethanol
CID 95723970
1-ethyladamantane;ethylcyclohexane;propylbenzene;propylcyclohexane
CID 160537079
2-[[(3aR,6R,7aS)-3a-methoxy-1-(3-pyridin-3-ylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol
CID 118790743
(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-pyridin-3-ylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-pyridin-4-ylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-thiophen-3-ylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 161252727
N-methyl-N-[[(3R)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]thiophene-3-carboxamide
CID 26335690
(3S)-1-(2-cyclobutylethyl)-3-phenylpyrrolidine;4-[3,3-difluoro-3-(4-fluorophenyl)propyl]-1-methylpiperidine;(E)-pent-1-en-1-ol
CID 142021118
3-[2-[3-(trifluoromethyl)phenyl]ethyl]-9-thiabicyclo[3.3.1]nonan-3-ol
CID 171957266

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)ethanol;but-3-en-1-ol;3-butylpyridine;but-2-yn-1-ol;2-cyclopentylethanol;cyclopropylmethanol;(3S)-3,7-dimethyloct-6-en-1-ol;ethanol;2-(4-fluorophenyl)ethanol;hept-2-yn-1-ol;hexan-1-ol;methanol;4-methoxybutan-1-ol;2-methylpentane;oct-3-yn-1-ol;oct-7-yn-1-ol;pentylbenzene;pent-1-yne;3-phenylpropan-1-ol;3-piperidin-1-ylpropan-1-ol;1-propyl-3-(trifluoromethyl)benzene;2-thiophen-3-ylethanol?
The IUPAC name of 2-(1-adamantyl)ethanol;but-3-en-1-ol;3-butylpyridine;but-2-yn-1-ol;2-cyclopentylethanol;cyclopropylmethanol;(3S)-3,7-dimethyloct-6-en-1-ol;ethanol;2-(4-fluorophenyl)ethanol;hept-2-yn-1-ol;hexan-1-ol;methanol;4-methoxybutan-1-ol;2-methylpentane;oct-3-yn-1-ol;oct-7-yn-1-ol;pentylbenzene;pent-1-yne;3-phenylpropan-1-ol;3-piperidin-1-ylpropan-1-ol;1-propyl-3-(trifluoromethyl)benzene;2-thiophen-3-ylethanol (CID 161266754) is 2-(1-adamantyl)ethanol;but-3-en-1-ol;3-butylpyridine;but-2-yn-1-ol;2-cyclopentylethanol;cyclopropylmethanol;(3S)-3,7-dimethyloct-6-en-1-ol;ethanol;2-(4-fluorophenyl)ethanol;hept-2-yn-1-ol;hexan-1-ol;methanol;4-methoxybutan-1-ol;2-methylpentane;oct-3-yn-1-ol;oct-7-yn-1-ol;pentylbenzene;pent-1-yne;3-phenylpropan-1-ol;3-piperidin-1-ylpropan-1-ol;1-propyl-3-(trifluoromethyl)benzene;2-thiophen-3-ylethanol.
What is the SMILES notation for 2-(1-adamantyl)ethanol;but-3-en-1-ol;3-butylpyridine;but-2-yn-1-ol;2-cyclopentylethanol;cyclopropylmethanol;(3S)-3,7-dimethyloct-6-en-1-ol;ethanol;2-(4-fluorophenyl)ethanol;hept-2-yn-1-ol;hexan-1-ol;methanol;4-methoxybutan-1-ol;2-methylpentane;oct-3-yn-1-ol;oct-7-yn-1-ol;pentylbenzene;pent-1-yne;3-phenylpropan-1-ol;3-piperidin-1-ylpropan-1-ol;1-propyl-3-(trifluoromethyl)benzene;2-thiophen-3-ylethanol?
The canonical SMILES for 2-(1-adamantyl)ethanol;but-3-en-1-ol;3-butylpyridine;but-2-yn-1-ol;2-cyclopentylethanol;cyclopropylmethanol;(3S)-3,7-dimethyloct-6-en-1-ol;ethanol;2-(4-fluorophenyl)ethanol;hept-2-yn-1-ol;hexan-1-ol;methanol;4-methoxybutan-1-ol;2-methylpentane;oct-3-yn-1-ol;oct-7-yn-1-ol;pentylbenzene;pent-1-yne;3-phenylpropan-1-ol;3-piperidin-1-ylpropan-1-ol;1-propyl-3-(trifluoromethyl)benzene;2-thiophen-3-ylethanol is C#CCCC.C#CCCCCCCO.C=CCCO.CC#CCO.CC(C)=CCC[C@H](C)CCO.CCCC(C)C.CCCCC#CCCO.CCCCC#CCO.CCCCCCO.CCCCCc1ccccc1.CCCCc1cccnc1.CCCc1cccc(C(F)(F)F)c1.CCO.CO.COCCCCO.OCC1CC1.OCCC12CC3CC(CC(C3)C1)C2.OCCC1CCCC1.OCCCN1CCCCC1.OCCCc1ccccc1.OCCc1ccc(F)cc1.OCCc1ccsc1.
What is the InChIKey of 2-(1-adamantyl)ethanol;but-3-en-1-ol;3-butylpyridine;but-2-yn-1-ol;2-cyclopentylethanol;cyclopropylmethanol;(3S)-3,7-dimethyloct-6-en-1-ol;ethanol;2-(4-fluorophenyl)ethanol;hept-2-yn-1-ol;hexan-1-ol;methanol;4-methoxybutan-1-ol;2-methylpentane;oct-3-yn-1-ol;oct-7-yn-1-ol;pentylbenzene;pent-1-yne;3-phenylpropan-1-ol;3-piperidin-1-ylpropan-1-ol;1-propyl-3-(trifluoromethyl)benzene;2-thiophen-3-ylethanol?
The InChIKey is VDHDULSWZVAWIP-HZXWMZMQSA-N. The full InChI is InChI=1S/C12H20O.C11H16.C10H11F3.C10H20O.C9H13N.C9H12O.C8H9FO.C8H17NO.2C8H14O.C7H14O.C7H12O.C6H8OS.C6H14O.C6H14.C5H12O2.C5H8.2C4H8O.C4H6O.C2H6O.CH4O/c13-2-1-12-6-9-3-10(7-12)5-11(4-9)8-12;1-2-3-5-8-11-9-6-4-7-10-11;1-2-4-8-5-3-6-9(7-8)10(11,12)13;1-9(2)5-4-6-10(3)7-8-11;1-2-3-5-9-6-4-7-10-8-9;10-8-4-7-9-5-2-1-3-6-9;9-8-3-1-7(2-4-8)5-6-10;10-8-4-7-9-5-2-1-3-6-9;2*1-2-3-4-5-6-7-8-9;8-6-5-7-3-1-2-4-7;1-2-3-4-5-6-7-8;7-3-1-6-2-4-8-5-6;1-2-3-4-5-6-7;1-4-5-6(2)3;1-7-5-3-2-4-6;1-3-5-4-2;5-3-4-1-2-4;2*1-2-3-4-5;1-2-3;1-2/h9-11,13H,1-8H2;4,6-7,9-10H,2-3,5,8H2,1H3;3,5-7H,2,4H2,1H3;5,10-11H,4,6-8H2,1-3H3;4,6-8H,2-3,5H2,1H3;1-3,5-6,10H,4,7-8H2;1-4,10H,5-6H2;10H,1-8H2;9H,2-4,7-8H2,1H3;1,9H,3-8H2;7-8H,1-6H2;8H,2-4,7H2,1H3;2,4-5,7H,1,3H2;7H,2-6H2,1H3;6H,4-5H2,1-3H3;6H,2-5H2,1H3;1H,4-5H2,2H3;4-5H,1-3H2;2,5H,1,3-4H2;5H,4H2,1H3;3H,2H2,1H3;2H,1H3/t;;;10-;;;;;;;;;;;;;;;;;;/m...0................../s1.
What are the key properties of 2-(1-adamantyl)ethanol;but-3-en-1-ol;3-butylpyridine;but-2-yn-1-ol;2-cyclopentylethanol;cyclopropylmethanol;(3S)-3,7-dimethyloct-6-en-1-ol;ethanol;2-(4-fluorophenyl)ethanol;hept-2-yn-1-ol;hexan-1-ol;methanol;4-methoxybutan-1-ol;2-methylpentane;oct-3-yn-1-ol;oct-7-yn-1-ol;pentylbenzene;pent-1-yne;3-phenylpropan-1-ol;3-piperidin-1-ylpropan-1-ol;1-propyl-3-(trifluoromethyl)benzene;2-thiophen-3-ylethanol?
2-(1-adamantyl)ethanol;but-3-en-1-ol;3-butylpyridine;but-2-yn-1-ol;2-cyclopentylethanol;cyclopropylmethanol;(3S)-3,7-dimethyloct-6-en-1-ol;ethanol;2-(4-fluorophenyl)ethanol;hept-2-yn-1-ol;hexan-1-ol;methanol;4-methoxybutan-1-ol;2-methylpentane;oct-3-yn-1-ol;oct-7-yn-1-ol;pentylbenzene;pent-1-yne;3-phenylpropan-1-ol;3-piperidin-1-ylpropan-1-ol;1-propyl-3-(trifluoromethyl)benzene;2-thiophen-3-ylethanol has a molecular weight of 2487.78 g/mol, XLogP of 32.18, 52 rotatable bonds, 17 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)ethanol;but-3-en-1-ol;3-butylpyridine;but-2-yn-1-ol;2-cyclopentylethanol;cyclopropylmethanol;(3S)-3,7-dimethyloct-6-en-1-ol;ethanol;2-(4-fluorophenyl)ethanol;hept-2-yn-1-ol;hexan-1-ol;methanol;4-methoxybutan-1-ol;2-methylpentane;oct-3-yn-1-ol;oct-7-yn-1-ol;pentylbenzene;pent-1-yne;3-phenylpropan-1-ol;3-piperidin-1-ylpropan-1-ol;1-propyl-3-(trifluoromethyl)benzene;2-thiophen-3-ylethanol is sourced from PubChem (CID 161266754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).