4-[1-(4-hydroxy-3-phenylcyclohexyl)heptyl]-2-phenylcyclohexan-1-ol

C31H44O2 — CID 139824958

IUPAC4-[1-(4-hydroxy-3-phenylcyclohexyl)heptyl]-2-phenylcyclohexan-1-ol
SMILESCCCCCCC(C1CCC(O)C(c2ccccc2)C1)C1CCC(O)C(c2ccccc2)C1
InChIInChI=1S/C31H44O2/c1-2-3-4-11-16-27(25-17-19-30(32)28(21-25)23-12-7-5-8-13-23)26-18-20-31(33)29(22-26)24-14-9-6-10-15-24/h5-10,12-15,25-33H,2-4,11,16-22H2,1H3
InChIKeyAPEVGUPSHKDQGK-UHFFFAOYSA-N
MW448.69 g/mol
LogP7.46
Rot. Bonds9

About 4-[1-(4-hydroxy-3-phenylcyclohexyl)heptyl]-2-phenylcyclohexan-1-ol

4-[1-(4-hydroxy-3-phenylcyclohexyl)heptyl]-2-phenylcyclohexan-1-ol (PubChem CID 139824958) has the molecular formula C31H44O2 and a molecular weight of 448.69 g/mol. Its IUPAC name is 4-[1-(4-hydroxy-3-phenylcyclohexyl)heptyl]-2-phenylcyclohexan-1-ol.

Molecular Properties

Compound Name4-[1-(4-hydroxy-3-phenylcyclohexyl)heptyl]-2-phenylcyclohexan-1-ol
PubChem CID139824958
Molecular FormulaC31H44O2
Molecular Weight448.69 g/mol
Exact Mass448.33
IUPAC Name4-[1-(4-hydroxy-3-phenylcyclohexyl)heptyl]-2-phenylcyclohexan-1-ol
SMILESCCCCCCC(C1CCC(O)C(c2ccccc2)C1)C1CCC(O)C(c2ccccc2)C1
InChIInChI=1S/C31H44O2/c1-2-3-4-11-16-27(25-17-19-30(32)28(21-25)23-12-7-5-8-13-23)26-18-20-31(33)29(22-26)24-14-9-6-10-15-24/h5-10,12-15,25-33H,2-4,11,16-22H2,1H3
InChIKeyAPEVGUPSHKDQGK-UHFFFAOYSA-N
XLogP7.46
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.69
LogP ≤ 57.46
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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Related Compounds

1-cyclopropyloctylcyclopropane
CID 141276542
4-[1-(4-hydroxycyclohexyl)decyl]cyclohexan-1-ol
CID 150695272
[(1R,2R)-2-hexylcyclopropyl]benzene
CID 100977396
1-(2-phenylcyclopropyl)-N-propyloctan-1-amine
CID 115832271
2-octyl-4-phenylcyclohexan-1-ol
CID 63461451
3-dodecyl-1-hydroxy-4-phenylpyrrolidin-2-ol
CID 67855090
4-[1-(4-aminocyclohexyl)decyl]cyclohexan-1-amine
CID 150327650
2-octan-2-yloxy-4-propan-2-ylcyclohexan-1-ol
CID 55192847
1-cyclohexylheptylcyclohexane
CID 16404
1-cycloheptyldecylcycloheptane
CID 20559033
(1R)-1-phenyloctan-1-ol
CID 12794259
octyl 2-phenylcyclopropane-1-carboxylate
CID 91709958

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-hydroxy-3-phenylcyclohexyl)heptyl]-2-phenylcyclohexan-1-ol?
The IUPAC name of 4-[1-(4-hydroxy-3-phenylcyclohexyl)heptyl]-2-phenylcyclohexan-1-ol (CID 139824958) is 4-[1-(4-hydroxy-3-phenylcyclohexyl)heptyl]-2-phenylcyclohexan-1-ol.
What is the SMILES notation for 4-[1-(4-hydroxy-3-phenylcyclohexyl)heptyl]-2-phenylcyclohexan-1-ol?
The canonical SMILES for 4-[1-(4-hydroxy-3-phenylcyclohexyl)heptyl]-2-phenylcyclohexan-1-ol is CCCCCCC(C1CCC(O)C(c2ccccc2)C1)C1CCC(O)C(c2ccccc2)C1.
What is the InChIKey of 4-[1-(4-hydroxy-3-phenylcyclohexyl)heptyl]-2-phenylcyclohexan-1-ol?
The InChIKey is APEVGUPSHKDQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44O2/c1-2-3-4-11-16-27(25-17-19-30(32)28(21-25)23-12-7-5-8-13-23)26-18-20-31(33)29(22-26)24-14-9-6-10-15-24/h5-10,12-15,25-33H,2-4,11,16-22H2,1H3.
What are the key properties of 4-[1-(4-hydroxy-3-phenylcyclohexyl)heptyl]-2-phenylcyclohexan-1-ol?
4-[1-(4-hydroxy-3-phenylcyclohexyl)heptyl]-2-phenylcyclohexan-1-ol has a molecular weight of 448.69 g/mol, XLogP of 7.46, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-hydroxy-3-phenylcyclohexyl)heptyl]-2-phenylcyclohexan-1-ol is sourced from PubChem (CID 139824958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).