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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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).