1-(5-hydroxy-5-methylocta-1,3-diynyl)-4-(4-propylcyclohexyl)cyclohexan-1-ol

C24H38O2 — CID 129189995

IUPAC1-(5-hydroxy-5-methylocta-1,3-diynyl)-4-(4-propylcyclohexyl)cyclohexan-1-ol
SMILESCCCC1CCC(C2CCC(O)(C#CC#CC(C)(O)CCC)CC2)CC1
InChIInChI=1S/C24H38O2/c1-4-8-20-9-11-21(12-10-20)22-13-18-24(26,19-14-22)17-7-6-16-23(3,25)15-5-2/h20-22,25-26H,4-5,8-15,18-19H2,1-3H3
InChIKeyRKOPRNXMVLPKAU-UHFFFAOYSA-N
MW358.57 g/mol
LogP5.07
Rot. Bonds5

About 1-(5-hydroxy-5-methylocta-1,3-diynyl)-4-(4-propylcyclohexyl)cyclohexan-1-ol

1-(5-hydroxy-5-methylocta-1,3-diynyl)-4-(4-propylcyclohexyl)cyclohexan-1-ol (PubChem CID 129189995) has the molecular formula C24H38O2 and a molecular weight of 358.57 g/mol. Its IUPAC name is 1-(5-hydroxy-5-methylocta-1,3-diynyl)-4-(4-propylcyclohexyl)cyclohexan-1-ol.

Molecular Properties

Compound Name1-(5-hydroxy-5-methylocta-1,3-diynyl)-4-(4-propylcyclohexyl)cyclohexan-1-ol
PubChem CID129189995
Molecular FormulaC24H38O2
Molecular Weight358.57 g/mol
Exact Mass358.29
IUPAC Name1-(5-hydroxy-5-methylocta-1,3-diynyl)-4-(4-propylcyclohexyl)cyclohexan-1-ol
SMILESCCCC1CCC(C2CCC(O)(C#CC#CC(C)(O)CCC)CC2)CC1
InChIInChI=1S/C24H38O2/c1-4-8-20-9-11-21(12-10-20)22-13-18-24(26,19-14-22)17-7-6-16-23(3,25)15-5-2/h20-22,25-26H,4-5,8-15,18-19H2,1-3H3
InChIKeyRKOPRNXMVLPKAU-UHFFFAOYSA-N
XLogP5.07
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.57
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 1-(5-hydroxy-5-methylocta-1,3-diynyl)-4-(4-propylcyclohexyl)cyclohexan-1-ol?
The IUPAC name of 1-(5-hydroxy-5-methylocta-1,3-diynyl)-4-(4-propylcyclohexyl)cyclohexan-1-ol (CID 129189995) is 1-(5-hydroxy-5-methylocta-1,3-diynyl)-4-(4-propylcyclohexyl)cyclohexan-1-ol.
What is the SMILES notation for 1-(5-hydroxy-5-methylocta-1,3-diynyl)-4-(4-propylcyclohexyl)cyclohexan-1-ol?
The canonical SMILES for 1-(5-hydroxy-5-methylocta-1,3-diynyl)-4-(4-propylcyclohexyl)cyclohexan-1-ol is CCCC1CCC(C2CCC(O)(C#CC#CC(C)(O)CCC)CC2)CC1.
What is the InChIKey of 1-(5-hydroxy-5-methylocta-1,3-diynyl)-4-(4-propylcyclohexyl)cyclohexan-1-ol?
The InChIKey is RKOPRNXMVLPKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O2/c1-4-8-20-9-11-21(12-10-20)22-13-18-24(26,19-14-22)17-7-6-16-23(3,25)15-5-2/h20-22,25-26H,4-5,8-15,18-19H2,1-3H3.
What are the key properties of 1-(5-hydroxy-5-methylocta-1,3-diynyl)-4-(4-propylcyclohexyl)cyclohexan-1-ol?
1-(5-hydroxy-5-methylocta-1,3-diynyl)-4-(4-propylcyclohexyl)cyclohexan-1-ol has a molecular weight of 358.57 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hydroxy-5-methylocta-1,3-diynyl)-4-(4-propylcyclohexyl)cyclohexan-1-ol is sourced from PubChem (CID 129189995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).