1-ethynyl-4-(4-pentylcyclohexyl)cyclohexan-1-ol

C19H32O — CID 89060737

IUPAC1-ethynyl-4-(4-pentylcyclohexyl)cyclohexan-1-ol
SMILESC#CC1(O)CCC(C2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C19H32O/c1-3-5-6-7-16-8-10-17(11-9-16)18-12-14-19(20,4-2)15-13-18/h2,16-18,20H,3,5-15H2,1H3
InChIKeyHVVRYTDWEGRXKL-UHFFFAOYSA-N
MW276.46 g/mol
LogP4.93
Rot. Bonds5

About 1-ethynyl-4-(4-pentylcyclohexyl)cyclohexan-1-ol

1-ethynyl-4-(4-pentylcyclohexyl)cyclohexan-1-ol (PubChem CID 89060737) has the molecular formula C19H32O and a molecular weight of 276.46 g/mol. Its IUPAC name is 1-ethynyl-4-(4-pentylcyclohexyl)cyclohexan-1-ol.

Molecular Properties

Compound Name1-ethynyl-4-(4-pentylcyclohexyl)cyclohexan-1-ol
PubChem CID89060737
Molecular FormulaC19H32O
Molecular Weight276.46 g/mol
Exact Mass276.25
IUPAC Name1-ethynyl-4-(4-pentylcyclohexyl)cyclohexan-1-ol
SMILESC#CC1(O)CCC(C2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C19H32O/c1-3-5-6-7-16-8-10-17(11-9-16)18-12-14-19(20,4-2)15-13-18/h2,16-18,20H,3,5-15H2,1H3
InChIKeyHVVRYTDWEGRXKL-UHFFFAOYSA-N
XLogP4.93
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.46
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-4-(4-pentylcyclohexyl)cyclohexan-1-ol?
The IUPAC name of 1-ethynyl-4-(4-pentylcyclohexyl)cyclohexan-1-ol (CID 89060737) is 1-ethynyl-4-(4-pentylcyclohexyl)cyclohexan-1-ol.
What is the SMILES notation for 1-ethynyl-4-(4-pentylcyclohexyl)cyclohexan-1-ol?
The canonical SMILES for 1-ethynyl-4-(4-pentylcyclohexyl)cyclohexan-1-ol is C#CC1(O)CCC(C2CCC(CCCCC)CC2)CC1.
What is the InChIKey of 1-ethynyl-4-(4-pentylcyclohexyl)cyclohexan-1-ol?
The InChIKey is HVVRYTDWEGRXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O/c1-3-5-6-7-16-8-10-17(11-9-16)18-12-14-19(20,4-2)15-13-18/h2,16-18,20H,3,5-15H2,1H3.
What are the key properties of 1-ethynyl-4-(4-pentylcyclohexyl)cyclohexan-1-ol?
1-ethynyl-4-(4-pentylcyclohexyl)cyclohexan-1-ol has a molecular weight of 276.46 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-4-(4-pentylcyclohexyl)cyclohexan-1-ol is sourced from PubChem (CID 89060737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).