4-(2-cyclohexylethynyl)-6-methyl-1-phenylheptan-3-ol

C22H32O — CID 102088991

IUPAC4-(2-cyclohexylethynyl)-6-methyl-1-phenylheptan-3-ol
SMILESCC(C)CC(C#CC1CCCCC1)C(O)CCc1ccccc1
InChIInChI=1S/C22H32O/c1-18(2)17-21(15-13-19-9-5-3-6-10-19)22(23)16-14-20-11-7-4-8-12-20/h4,7-8,11-12,18-19,21-23H,3,5-6,9-10,14,16-17H2,1-2H3
InChIKeyCKMFULLDGHGMPF-UHFFFAOYSA-N
MW312.50 g/mol
LogP5.23
Rot. Bonds6

About 4-(2-cyclohexylethynyl)-6-methyl-1-phenylheptan-3-ol

4-(2-cyclohexylethynyl)-6-methyl-1-phenylheptan-3-ol (PubChem CID 102088991) has the molecular formula C22H32O and a molecular weight of 312.50 g/mol. Its IUPAC name is 4-(2-cyclohexylethynyl)-6-methyl-1-phenylheptan-3-ol.

Molecular Properties

Compound Name4-(2-cyclohexylethynyl)-6-methyl-1-phenylheptan-3-ol
PubChem CID102088991
Molecular FormulaC22H32O
Molecular Weight312.50 g/mol
Exact Mass312.25
IUPAC Name4-(2-cyclohexylethynyl)-6-methyl-1-phenylheptan-3-ol
SMILESCC(C)CC(C#CC1CCCCC1)C(O)CCc1ccccc1
InChIInChI=1S/C22H32O/c1-18(2)17-21(15-13-19-9-5-3-6-10-19)22(23)16-14-20-11-7-4-8-12-20/h4,7-8,11-12,18-19,21-23H,3,5-6,9-10,14,16-17H2,1-2H3
InChIKeyCKMFULLDGHGMPF-UHFFFAOYSA-N
XLogP5.23
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.50
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-cyclohexyl-1-phenyl-4-(2-phenylethyl)hex-5-yn-3-ol
CID 102321879
[(3R)-3-cyclohexylbutyl]benzene
CID 102579407
(3S)-4-methyl-1-phenylhex-5-en-3-ol
CID 177392866
(1R)-1-cyclopentyl-3-phenylpropan-1-ol
CID 15361902
(4S)-4-methyl-1-phenylhex-5-en-3-ol
CID 12938739
(3R,4R)-1,6-diphenylhexane-3,4-diol;dihydrochloride
CID 67941860
N-(4-phenylbutan-2-yl)cyclohexanamine
CID 10633307
(1R,5R)-1-cyclohexyl-7-phenylheptane-1,5-diol
CID 46914940
(3R,4S)-4-(1,3-dithian-2-yl)-1-phenylpentan-3-ol
CID 102072661
3,3-dicyclohexylpropylbenzene
CID 86671113
benzyl (2S,3S)-3-hydroxy-2-methyl-5-phenylpentanoate
CID 102173872
N-[4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]cyclohexanecarboxamide
CID 22422546

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclohexylethynyl)-6-methyl-1-phenylheptan-3-ol?
The IUPAC name of 4-(2-cyclohexylethynyl)-6-methyl-1-phenylheptan-3-ol (CID 102088991) is 4-(2-cyclohexylethynyl)-6-methyl-1-phenylheptan-3-ol.
What is the SMILES notation for 4-(2-cyclohexylethynyl)-6-methyl-1-phenylheptan-3-ol?
The canonical SMILES for 4-(2-cyclohexylethynyl)-6-methyl-1-phenylheptan-3-ol is CC(C)CC(C#CC1CCCCC1)C(O)CCc1ccccc1.
What is the InChIKey of 4-(2-cyclohexylethynyl)-6-methyl-1-phenylheptan-3-ol?
The InChIKey is CKMFULLDGHGMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O/c1-18(2)17-21(15-13-19-9-5-3-6-10-19)22(23)16-14-20-11-7-4-8-12-20/h4,7-8,11-12,18-19,21-23H,3,5-6,9-10,14,16-17H2,1-2H3.
What are the key properties of 4-(2-cyclohexylethynyl)-6-methyl-1-phenylheptan-3-ol?
4-(2-cyclohexylethynyl)-6-methyl-1-phenylheptan-3-ol has a molecular weight of 312.50 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclohexylethynyl)-6-methyl-1-phenylheptan-3-ol is sourced from PubChem (CID 102088991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).