[cyclohexyl(phenyl)methyl] 2,2-dimethylbutanoate;[cyclohexyl(phenyl)methyl] 2-methylbutanoate;[cyclopentyl(phenyl)methyl] 2,2-dimethylbutanoate;[cyclopentyl(phenyl)methyl] 2-methylbutanoate;(2-methyl-1-phenylpropyl) 2,2-dimethylbutanoate;(2-methyl-1-phenylpropyl) 2-methylbutanoate;1-phenylbutyl 2,2-dimethylbutanoate;1-phenylbutyl 2-methylbutanoate

C134H196O16 — CID 161278693

IUPAC[cyclohexyl(phenyl)methyl] 2,2-dimethylbutanoate;[cyclohexyl(phenyl)methyl] 2-methylbutanoate;[cyclopentyl(phenyl)methyl] 2,2-dimethylbutanoate;[cyclopentyl(phenyl)methyl] 2-methylbutanoate;(2-methyl-1-phenylpropyl) 2,2-dimethylbutanoate;(2-methyl-1-phenylpropyl) 2-methylbutanoate;1-phenylbutyl 2,2-dimethylbutanoate;1-phenylbutyl 2-methylbutanoate
SMILESCCC(C)(C)C(=O)OC(c1ccccc1)C(C)C.CCC(C)(C)C(=O)OC(c1ccccc1)C1CCCC1.CCC(C)(C)C(=O)OC(c1ccccc1)C1CCCCC1.CCC(C)C(=O)OC(c1ccccc1)C(C)C.CCC(C)C(=O)OC(c1ccccc1)C1CCCC1.CCC(C)C(=O)OC(c1ccccc1)C1CCCCC1.CCCC(OC(=O)C(C)(C)CC)c1ccccc1.CCCC(OC(=O)C(C)CC)c1ccccc1
InChIInChI=1S/C19H28O2.2C18H26O2.C17H24O2.2C16H24O2.2C15H22O2/c1-4-19(2,3)18(20)21-17(15-11-7-5-8-12-15)16-13-9-6-10-14-16;1-4-18(2,3)17(19)20-16(15-12-8-9-13-15)14-10-6-5-7-11-14;1-3-14(2)18(19)20-17(15-10-6-4-7-11-15)16-12-8-5-9-13-16;1-3-13(2)17(18)19-16(15-11-7-8-12-15)14-9-5-4-6-10-14;1-6-16(4,5)15(17)18-14(12(2)3)13-10-8-7-9-11-13;1-5-10-14(13-11-8-7-9-12-13)18-15(17)16(3,4)6-2;1-5-12(4)15(16)17-14(11(2)3)13-9-7-6-8-10-13;1-4-9-14(13-10-7-6-8-11-13)17-15(16)12(3)5-2/h5,7-8,11-12,16-17H,4,6,9-10,13-14H2,1-3H3;5-7,10-11,15-16H,4,8-9,12-13H2,1-3H3;4,6-7,10-11,14,16-17H,3,5,8-9,12-13H2,1-2H3;4-6,9-10,13,15-16H,3,7-8,11-12H2,1-2H3;7-12,14H,6H2,1-5H3;7-9,11-12,14H,5-6,10H2,1-4H3;6-12,14H,5H2,1-4H3;6-8,10-12,14H,4-5,9H2,1-3H3
InChIKeyVETZNQHGRGOKSE-UHFFFAOYSA-N
MW2063.03 g/mol
LogP36.55
Rot. Bonds42

About [cyclohexyl(phenyl)methyl] 2,2-dimethylbutanoate;[cyclohexyl(phenyl)methyl] 2-methylbutanoate;[cyclopentyl(phenyl)methyl] 2,2-dimethylbutanoate;[cyclopentyl(phenyl)methyl] 2-methylbutanoate;(2-methyl-1-phenylpropyl) 2,2-dimethylbutanoate;(2-methyl-1-phenylpropyl) 2-methylbutanoate;1-phenylbutyl 2,2-dimethylbutanoate;1-phenylbutyl 2-methylbutanoate

[cyclohexyl(phenyl)methyl] 2,2-dimethylbutanoate;[cyclohexyl(phenyl)methyl] 2-methylbutanoate;[cyclopentyl(phenyl)methyl] 2,2-dimethylbutanoate;[cyclopentyl(phenyl)methyl] 2-methylbutanoate;(2-methyl-1-phenylpropyl) 2,2-dimethylbutanoate;(2-methyl-1-phenylpropyl) 2-methylbutanoate;1-phenylbutyl 2,2-dimethylbutanoate;1-phenylbutyl 2-methylbutanoate (PubChem CID 161278693) has the molecular formula C134H196O16 and a molecular weight of 2063.03 g/mol. Its IUPAC name is [cyclohexyl(phenyl)methyl] 2,2-dimethylbutanoate;[cyclohexyl(phenyl)methyl] 2-methylbutanoate;[cyclopentyl(phenyl)methyl] 2,2-dimethylbutanoate;[cyclopentyl(phenyl)methyl] 2-methylbutanoate;(2-methyl-1-phenylpropyl) 2,2-dimethylbutanoate;(2-methyl-1-phenylpropyl) 2-methylbutanoate;1-phenylbutyl 2,2-dimethylbutanoate;1-phenylbutyl 2-methylbutanoate.

Molecular Properties

Compound Name[cyclohexyl(phenyl)methyl] 2,2-dimethylbutanoate;[cyclohexyl(phenyl)methyl] 2-methylbutanoate;[cyclopentyl(phenyl)methyl] 2,2-dimethylbutanoate;[cyclopentyl(phenyl)methyl] 2-methylbutanoate;(2-methyl-1-phenylpropyl) 2,2-dimethylbutanoate;(2-methyl-1-phenylpropyl) 2-methylbutanoate;1-phenylbutyl 2,2-dimethylbutanoate;1-phenylbutyl 2-methylbutanoate
PubChem CID161278693
Molecular FormulaC134H196O16
Molecular Weight2063.03 g/mol
Exact Mass2061.45
IUPAC Name[cyclohexyl(phenyl)methyl] 2,2-dimethylbutanoate;[cyclohexyl(phenyl)methyl] 2-methylbutanoate;[cyclopentyl(phenyl)methyl] 2,2-dimethylbutanoate;[cyclopentyl(phenyl)methyl] 2-methylbutanoate;(2-methyl-1-phenylpropyl) 2,2-dimethylbutanoate;(2-methyl-1-phenylpropyl) 2-methylbutanoate;1-phenylbutyl 2,2-dimethylbutanoate;1-phenylbutyl 2-methylbutanoate
SMILESCCC(C)(C)C(=O)OC(c1ccccc1)C(C)C.CCC(C)(C)C(=O)OC(c1ccccc1)C1CCCC1.CCC(C)(C)C(=O)OC(c1ccccc1)C1CCCCC1.CCC(C)C(=O)OC(c1ccccc1)C(C)C.CCC(C)C(=O)OC(c1ccccc1)C1CCCC1.CCC(C)C(=O)OC(c1ccccc1)C1CCCCC1.CCCC(OC(=O)C(C)(C)CC)c1ccccc1.CCCC(OC(=O)C(C)CC)c1ccccc1
InChIInChI=1S/C19H28O2.2C18H26O2.C17H24O2.2C16H24O2.2C15H22O2/c1-4-19(2,3)18(20)21-17(15-11-7-5-8-12-15)16-13-9-6-10-14-16;1-4-18(2,3)17(19)20-16(15-12-8-9-13-15)14-10-6-5-7-11-14;1-3-14(2)18(19)20-17(15-10-6-4-7-11-15)16-12-8-5-9-13-16;1-3-13(2)17(18)19-16(15-11-7-8-12-15)14-9-5-4-6-10-14;1-6-16(4,5)15(17)18-14(12(2)3)13-10-8-7-9-11-13;1-5-10-14(13-11-8-7-9-12-13)18-15(17)16(3,4)6-2;1-5-12(4)15(16)17-14(11(2)3)13-9-7-6-8-10-13;1-4-9-14(13-10-7-6-8-11-13)17-15(16)12(3)5-2/h5,7-8,11-12,16-17H,4,6,9-10,13-14H2,1-3H3;5-7,10-11,15-16H,4,8-9,12-13H2,1-3H3;4,6-7,10-11,14,16-17H,3,5,8-9,12-13H2,1-2H3;4-6,9-10,13,15-16H,3,7-8,11-12H2,1-2H3;7-12,14H,6H2,1-5H3;7-9,11-12,14H,5-6,10H2,1-4H3;6-12,14H,5H2,1-4H3;6-8,10-12,14H,4-5,9H2,1-3H3
InChIKeyVETZNQHGRGOKSE-UHFFFAOYSA-N
XLogP36.55
TPSA210.40 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds42
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002063.03
LogP ≤ 536.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [cyclohexyl(phenyl)methyl] 2,2-dimethylbutanoate;[cyclohexyl(phenyl)methyl] 2-methylbutanoate;[cyclopentyl(phenyl)methyl] 2,2-dimethylbutanoate;[cyclopentyl(phenyl)methyl] 2-methylbutanoate;(2-methyl-1-phenylpropyl) 2,2-dimethylbutanoate;(2-methyl-1-phenylpropyl) 2-methylbutanoate;1-phenylbutyl 2,2-dimethylbutanoate;1-phenylbutyl 2-methylbutanoate with MolForge

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Related Compounds

[cyclohexyl(phenyl)methyl] 2,2-dimethylbutanoate;[cyclohexyl(phenyl)methyl] 2-methylbutanoate;[cyclopentyl(phenyl)methyl] 2,2-dimethylbutanoate;[cyclopentyl(phenyl)methyl] 2-methylbutanoate;methane;1-(4-methoxyphenyl)ethyl 2,2-dimethylbutanoate;1-(4-methoxyphenyl)ethyl 2-methylbutanoate;1-O-methyl 3-O-(1-phenylethyl) 2-ethyl-2-methylpropanedioate;1-phenylbutyl 2,2-dimethylbutanoate;1-phenylbutyl 2-methylbutanoate;1-phenylethyl 2-cyano-2-methylbutanoate;1-phenylethyl 2,2-dimethylbutanoate;1-phenylethyl 2-methylbutanoate
CID 158018493
[cyclopentyl(phenyl)methyl] 2-methylbutanoate;1-(2,4-dimethylphenyl)ethyl 2,2-dimethylbutanoate;1-(4-methoxyphenyl)ethyl 2-methylbutanoate;1-O-methyl 3-O-(1-phenylethyl) 2-ethyl-2-methylpropanedioate;1-(4-methylphenyl)propyl 2,2-dimethylbutanoate;1-(4-methylphenyl)propyl 2-methylbutanoate;(2-methyl-1-phenylpropyl) 2-methylbutanoate;1-phenylbutyl 2-methylbutanoate;1-phenylethyl 2-cyano-2-methylbutanoate;1-phenylethyl 2,2-dimethylbutanoate;bis(1-phenylethyl 2-methylbutanoate);1-phenylethyl 2-methyl-2-(trifluoromethyl)butanoate;1-phenylpropyl 2-methylbutanoate
CID 162175457
[cyclohexyl(phenyl)methyl] 2,2-dimethylbutanoate;[cyclohexyl(phenyl)methyl] 2-methylbutanoate;[cyclopentyl(phenyl)methyl] 2,2-dimethylbutanoate;methane;1-O-methyl 3-O-(1-phenylethyl) 2-ethyl-2-methylpropanedioate;1-phenylethyl 2-cyano-2-methylbutanoate;1-phenylethyl 2-methylbutanoate;1-phenylethyl 2-methyl-2-(trifluoromethyl)butanoate
CID 157422662
[cyclohexyl(phenyl)methyl] 2-methylpropanoate;propane
CID 158475695
[cyclohexyl-(4-methylphenyl)methyl] 2-methylbutanoate
CID 59254174
[cyclohexyl(propoxy)methyl]benzene
CID 155279791
(1R)-1-cyclohexyl-N-[(1R)-1-phenylbutoxy]pentan-1-amine
CID 10710619
1-phenylpentyl 2-hexyloctanoate
CID 129279315
1-phenylpentyl 2-octyldecanoate
CID 129279318
1-phenylpentyl 2-decyldodecanoate
CID 129279378
3-methylbutan-2-yl cyclohexanecarboxylate;3-methylbutan-2-yl cyclopentanecarboxylate;3-methylbutan-2-yl 2,2-dimethylbutanoate;3-methylbutan-2-yl 2,2-dimethylheptanoate;3-methylbutan-2-yl 2,2-dimethylhexanoate;3-methylbutan-2-yl 2,2-dimethylpentanoate;3-methylbutan-2-yl 2,2-dimethylpropanoate;3-methylbutan-2-yl 2-ethylbutanoate;3-methylbutan-2-yl 2-hexyloctanoate;3-methylbutan-2-yl 2-methylbutanoate;3-methylbutan-2-yl 1-methylcyclopentane-1-carboxylate;3-methylbutan-2-yl 2-methylhexanoate;3-methylbutan-2-yl 2-methylpentanoate;3-methylbutan-2-yl 2-methyl-2-phenylpropanoate;3-methylbutan-2-yl 2-methylpropanoate;3-methylbutan-2-yl 2-octyldecanoate;3-methylbutan-2-yl 2-propylpentanoate
CID 159731004
(2S)-5-[cyclopentyl(phenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 174627427

Frequently Asked Questions

What is the IUPAC name of [cyclohexyl(phenyl)methyl] 2,2-dimethylbutanoate;[cyclohexyl(phenyl)methyl] 2-methylbutanoate;[cyclopentyl(phenyl)methyl] 2,2-dimethylbutanoate;[cyclopentyl(phenyl)methyl] 2-methylbutanoate;(2-methyl-1-phenylpropyl) 2,2-dimethylbutanoate;(2-methyl-1-phenylpropyl) 2-methylbutanoate;1-phenylbutyl 2,2-dimethylbutanoate;1-phenylbutyl 2-methylbutanoate?
The IUPAC name of [cyclohexyl(phenyl)methyl] 2,2-dimethylbutanoate;[cyclohexyl(phenyl)methyl] 2-methylbutanoate;[cyclopentyl(phenyl)methyl] 2,2-dimethylbutanoate;[cyclopentyl(phenyl)methyl] 2-methylbutanoate;(2-methyl-1-phenylpropyl) 2,2-dimethylbutanoate;(2-methyl-1-phenylpropyl) 2-methylbutanoate;1-phenylbutyl 2,2-dimethylbutanoate;1-phenylbutyl 2-methylbutanoate (CID 161278693) is [cyclohexyl(phenyl)methyl] 2,2-dimethylbutanoate;[cyclohexyl(phenyl)methyl] 2-methylbutanoate;[cyclopentyl(phenyl)methyl] 2,2-dimethylbutanoate;[cyclopentyl(phenyl)methyl] 2-methylbutanoate;(2-methyl-1-phenylpropyl) 2,2-dimethylbutanoate;(2-methyl-1-phenylpropyl) 2-methylbutanoate;1-phenylbutyl 2,2-dimethylbutanoate;1-phenylbutyl 2-methylbutanoate.
What is the SMILES notation for [cyclohexyl(phenyl)methyl] 2,2-dimethylbutanoate;[cyclohexyl(phenyl)methyl] 2-methylbutanoate;[cyclopentyl(phenyl)methyl] 2,2-dimethylbutanoate;[cyclopentyl(phenyl)methyl] 2-methylbutanoate;(2-methyl-1-phenylpropyl) 2,2-dimethylbutanoate;(2-methyl-1-phenylpropyl) 2-methylbutanoate;1-phenylbutyl 2,2-dimethylbutanoate;1-phenylbutyl 2-methylbutanoate?
The canonical SMILES for [cyclohexyl(phenyl)methyl] 2,2-dimethylbutanoate;[cyclohexyl(phenyl)methyl] 2-methylbutanoate;[cyclopentyl(phenyl)methyl] 2,2-dimethylbutanoate;[cyclopentyl(phenyl)methyl] 2-methylbutanoate;(2-methyl-1-phenylpropyl) 2,2-dimethylbutanoate;(2-methyl-1-phenylpropyl) 2-methylbutanoate;1-phenylbutyl 2,2-dimethylbutanoate;1-phenylbutyl 2-methylbutanoate is CCC(C)(C)C(=O)OC(c1ccccc1)C(C)C.CCC(C)(C)C(=O)OC(c1ccccc1)C1CCCC1.CCC(C)(C)C(=O)OC(c1ccccc1)C1CCCCC1.CCC(C)C(=O)OC(c1ccccc1)C(C)C.CCC(C)C(=O)OC(c1ccccc1)C1CCCC1.CCC(C)C(=O)OC(c1ccccc1)C1CCCCC1.CCCC(OC(=O)C(C)(C)CC)c1ccccc1.CCCC(OC(=O)C(C)CC)c1ccccc1.
What is the InChIKey of [cyclohexyl(phenyl)methyl] 2,2-dimethylbutanoate;[cyclohexyl(phenyl)methyl] 2-methylbutanoate;[cyclopentyl(phenyl)methyl] 2,2-dimethylbutanoate;[cyclopentyl(phenyl)methyl] 2-methylbutanoate;(2-methyl-1-phenylpropyl) 2,2-dimethylbutanoate;(2-methyl-1-phenylpropyl) 2-methylbutanoate;1-phenylbutyl 2,2-dimethylbutanoate;1-phenylbutyl 2-methylbutanoate?
The InChIKey is VETZNQHGRGOKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O2.2C18H26O2.C17H24O2.2C16H24O2.2C15H22O2/c1-4-19(2,3)18(20)21-17(15-11-7-5-8-12-15)16-13-9-6-10-14-16;1-4-18(2,3)17(19)20-16(15-12-8-9-13-15)14-10-6-5-7-11-14;1-3-14(2)18(19)20-17(15-10-6-4-7-11-15)16-12-8-5-9-13-16;1-3-13(2)17(18)19-16(15-11-7-8-12-15)14-9-5-4-6-10-14;1-6-16(4,5)15(17)18-14(12(2)3)13-10-8-7-9-11-13;1-5-10-14(13-11-8-7-9-12-13)18-15(17)16(3,4)6-2;1-5-12(4)15(16)17-14(11(2)3)13-9-7-6-8-10-13;1-4-9-14(13-10-7-6-8-11-13)17-15(16)12(3)5-2/h5,7-8,11-12,16-17H,4,6,9-10,13-14H2,1-3H3;5-7,10-11,15-16H,4,8-9,12-13H2,1-3H3;4,6-7,10-11,14,16-17H,3,5,8-9,12-13H2,1-2H3;4-6,9-10,13,15-16H,3,7-8,11-12H2,1-2H3;7-12,14H,6H2,1-5H3;7-9,11-12,14H,5-6,10H2,1-4H3;6-12,14H,5H2,1-4H3;6-8,10-12,14H,4-5,9H2,1-3H3.
What are the key properties of [cyclohexyl(phenyl)methyl] 2,2-dimethylbutanoate;[cyclohexyl(phenyl)methyl] 2-methylbutanoate;[cyclopentyl(phenyl)methyl] 2,2-dimethylbutanoate;[cyclopentyl(phenyl)methyl] 2-methylbutanoate;(2-methyl-1-phenylpropyl) 2,2-dimethylbutanoate;(2-methyl-1-phenylpropyl) 2-methylbutanoate;1-phenylbutyl 2,2-dimethylbutanoate;1-phenylbutyl 2-methylbutanoate?
[cyclohexyl(phenyl)methyl] 2,2-dimethylbutanoate;[cyclohexyl(phenyl)methyl] 2-methylbutanoate;[cyclopentyl(phenyl)methyl] 2,2-dimethylbutanoate;[cyclopentyl(phenyl)methyl] 2-methylbutanoate;(2-methyl-1-phenylpropyl) 2,2-dimethylbutanoate;(2-methyl-1-phenylpropyl) 2-methylbutanoate;1-phenylbutyl 2,2-dimethylbutanoate;1-phenylbutyl 2-methylbutanoate has a molecular weight of 2063.03 g/mol, XLogP of 36.55, 42 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [cyclohexyl(phenyl)methyl] 2,2-dimethylbutanoate;[cyclohexyl(phenyl)methyl] 2-methylbutanoate;[cyclopentyl(phenyl)methyl] 2,2-dimethylbutanoate;[cyclopentyl(phenyl)methyl] 2-methylbutanoate;(2-methyl-1-phenylpropyl) 2,2-dimethylbutanoate;(2-methyl-1-phenylpropyl) 2-methylbutanoate;1-phenylbutyl 2,2-dimethylbutanoate;1-phenylbutyl 2-methylbutanoate is sourced from PubChem (CID 161278693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).