2-(5-hydroxy-4,4-dimethylpentyl)-6-[3-[2-hydroxy-3-(5-hydroxy-4,4-dimethylpentyl)cyclohexyl]propyl]cyclohexan-1-ol

C29H56O4 — CID 59659507

IUPAC2-(5-hydroxy-4,4-dimethylpentyl)-6-[3-[2-hydroxy-3-(5-hydroxy-4,4-dimethylpentyl)cyclohexyl]propyl]cyclohexan-1-ol
SMILESCC(C)(CO)CCCC1CCCC(CCCC2CCCC(CCCC(C)(C)CO)C2O)C1O
InChIInChI=1S/C29H56O4/c1-28(2,20-30)18-8-16-24-14-6-12-22(26(24)32)10-5-11-23-13-7-15-25(27(23)33)17-9-19-29(3,4)21-31/h22-27,30-33H,5-21H2,1-4H3
InChIKeyUANHGBREHDXPJX-UHFFFAOYSA-N
MW468.76 g/mol
LogP6.09
Rot. Bonds14

About 2-(5-hydroxy-4,4-dimethylpentyl)-6-[3-[2-hydroxy-3-(5-hydroxy-4,4-dimethylpentyl)cyclohexyl]propyl]cyclohexan-1-ol

2-(5-hydroxy-4,4-dimethylpentyl)-6-[3-[2-hydroxy-3-(5-hydroxy-4,4-dimethylpentyl)cyclohexyl]propyl]cyclohexan-1-ol (PubChem CID 59659507) has the molecular formula C29H56O4 and a molecular weight of 468.76 g/mol. Its IUPAC name is 2-(5-hydroxy-4,4-dimethylpentyl)-6-[3-[2-hydroxy-3-(5-hydroxy-4,4-dimethylpentyl)cyclohexyl]propyl]cyclohexan-1-ol.

Molecular Properties

Compound Name2-(5-hydroxy-4,4-dimethylpentyl)-6-[3-[2-hydroxy-3-(5-hydroxy-4,4-dimethylpentyl)cyclohexyl]propyl]cyclohexan-1-ol
PubChem CID59659507
Molecular FormulaC29H56O4
Molecular Weight468.76 g/mol
Exact Mass468.42
IUPAC Name2-(5-hydroxy-4,4-dimethylpentyl)-6-[3-[2-hydroxy-3-(5-hydroxy-4,4-dimethylpentyl)cyclohexyl]propyl]cyclohexan-1-ol
SMILESCC(C)(CO)CCCC1CCCC(CCCC2CCCC(CCCC(C)(C)CO)C2O)C1O
InChIInChI=1S/C29H56O4/c1-28(2,20-30)18-8-16-24-14-6-12-22(26(24)32)10-5-11-23-13-7-15-25(27(23)33)17-9-19-29(3,4)21-31/h22-27,30-33H,5-21H2,1-4H3
InChIKeyUANHGBREHDXPJX-UHFFFAOYSA-N
XLogP6.09
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.76
LogP ≤ 56.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-hydroxy-4,4-dimethylpentyl)-6-[3-[2-hydroxy-3-(5-hydroxy-4,4-dimethylpentyl)cyclohexyl]propyl]cyclohexan-1-ol?
The IUPAC name of 2-(5-hydroxy-4,4-dimethylpentyl)-6-[3-[2-hydroxy-3-(5-hydroxy-4,4-dimethylpentyl)cyclohexyl]propyl]cyclohexan-1-ol (CID 59659507) is 2-(5-hydroxy-4,4-dimethylpentyl)-6-[3-[2-hydroxy-3-(5-hydroxy-4,4-dimethylpentyl)cyclohexyl]propyl]cyclohexan-1-ol.
What is the SMILES notation for 2-(5-hydroxy-4,4-dimethylpentyl)-6-[3-[2-hydroxy-3-(5-hydroxy-4,4-dimethylpentyl)cyclohexyl]propyl]cyclohexan-1-ol?
The canonical SMILES for 2-(5-hydroxy-4,4-dimethylpentyl)-6-[3-[2-hydroxy-3-(5-hydroxy-4,4-dimethylpentyl)cyclohexyl]propyl]cyclohexan-1-ol is CC(C)(CO)CCCC1CCCC(CCCC2CCCC(CCCC(C)(C)CO)C2O)C1O.
What is the InChIKey of 2-(5-hydroxy-4,4-dimethylpentyl)-6-[3-[2-hydroxy-3-(5-hydroxy-4,4-dimethylpentyl)cyclohexyl]propyl]cyclohexan-1-ol?
The InChIKey is UANHGBREHDXPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56O4/c1-28(2,20-30)18-8-16-24-14-6-12-22(26(24)32)10-5-11-23-13-7-15-25(27(23)33)17-9-19-29(3,4)21-31/h22-27,30-33H,5-21H2,1-4H3.
What are the key properties of 2-(5-hydroxy-4,4-dimethylpentyl)-6-[3-[2-hydroxy-3-(5-hydroxy-4,4-dimethylpentyl)cyclohexyl]propyl]cyclohexan-1-ol?
2-(5-hydroxy-4,4-dimethylpentyl)-6-[3-[2-hydroxy-3-(5-hydroxy-4,4-dimethylpentyl)cyclohexyl]propyl]cyclohexan-1-ol has a molecular weight of 468.76 g/mol, XLogP of 6.09, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hydroxy-4,4-dimethylpentyl)-6-[3-[2-hydroxy-3-(5-hydroxy-4,4-dimethylpentyl)cyclohexyl]propyl]cyclohexan-1-ol is sourced from PubChem (CID 59659507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).