1-(1-hydroxy-4-pentylcyclohexyl)-4-pentylcyclohexan-1-ol

C22H42O2 — CID 2840248

IUPAC1-(1-hydroxy-4-pentylcyclohexyl)-4-pentylcyclohexan-1-ol
SMILESCCCCCC1CCC(O)(C2(O)CCC(CCCCC)CC2)CC1
InChIInChI=1S/C22H42O2/c1-3-5-7-9-19-11-15-21(23,16-12-19)22(24)17-13-20(14-18-22)10-8-6-4-2/h19-20,23-24H,3-18H2,1-2H3
InChIKeyNETBJRDLYOPANE-UHFFFAOYSA-N
MW338.58 g/mol
LogP5.99
Rot. Bonds9

About 1-(1-hydroxy-4-pentylcyclohexyl)-4-pentylcyclohexan-1-ol

1-(1-hydroxy-4-pentylcyclohexyl)-4-pentylcyclohexan-1-ol (PubChem CID 2840248) has the molecular formula C22H42O2 and a molecular weight of 338.58 g/mol. Its IUPAC name is 1-(1-hydroxy-4-pentylcyclohexyl)-4-pentylcyclohexan-1-ol.

Molecular Properties

Compound Name1-(1-hydroxy-4-pentylcyclohexyl)-4-pentylcyclohexan-1-ol
PubChem CID2840248
Molecular FormulaC22H42O2
Molecular Weight338.58 g/mol
Exact Mass338.32
IUPAC Name1-(1-hydroxy-4-pentylcyclohexyl)-4-pentylcyclohexan-1-ol
SMILESCCCCCC1CCC(O)(C2(O)CCC(CCCCC)CC2)CC1
InChIInChI=1S/C22H42O2/c1-3-5-7-9-19-11-15-21(23,16-12-19)22(24)17-13-20(14-18-22)10-8-6-4-2/h19-20,23-24H,3-18H2,1-2H3
InChIKeyNETBJRDLYOPANE-UHFFFAOYSA-N
XLogP5.99
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.58
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-4-pentylcyclohexyl)-4-pentylcyclohexan-1-ol?
The IUPAC name of 1-(1-hydroxy-4-pentylcyclohexyl)-4-pentylcyclohexan-1-ol (CID 2840248) is 1-(1-hydroxy-4-pentylcyclohexyl)-4-pentylcyclohexan-1-ol.
What is the SMILES notation for 1-(1-hydroxy-4-pentylcyclohexyl)-4-pentylcyclohexan-1-ol?
The canonical SMILES for 1-(1-hydroxy-4-pentylcyclohexyl)-4-pentylcyclohexan-1-ol is CCCCCC1CCC(O)(C2(O)CCC(CCCCC)CC2)CC1.
What is the InChIKey of 1-(1-hydroxy-4-pentylcyclohexyl)-4-pentylcyclohexan-1-ol?
The InChIKey is NETBJRDLYOPANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O2/c1-3-5-7-9-19-11-15-21(23,16-12-19)22(24)17-13-20(14-18-22)10-8-6-4-2/h19-20,23-24H,3-18H2,1-2H3.
What are the key properties of 1-(1-hydroxy-4-pentylcyclohexyl)-4-pentylcyclohexan-1-ol?
1-(1-hydroxy-4-pentylcyclohexyl)-4-pentylcyclohexan-1-ol has a molecular weight of 338.58 g/mol, XLogP of 5.99, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-4-pentylcyclohexyl)-4-pentylcyclohexan-1-ol is sourced from PubChem (CID 2840248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).