6-[5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-1-(2-methyloctan-2-yl)cyclohexa-2,4-dien-1-ol

C24H42O3 — CID 66864542

IUPAC6-[5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-1-(2-methyloctan-2-yl)cyclohexa-2,4-dien-1-ol
SMILESCCCCCCC(C)(C)C1(O)C=CC=CC1C1CC(O)CCC1CCCO
InChIInChI=1S/C24H42O3/c1-4-5-6-8-15-23(2,3)24(27)16-9-7-12-22(24)21-18-20(26)14-13-19(21)11-10-17-25/h7,9,12,16,19-22,25-27H,4-6,8,10-11,13-15,17-18H2,1-3H3
InChIKeyLXRYHZRWUIXIAO-UHFFFAOYSA-N
MW378.60 g/mol
LogP5.01
Rot. Bonds10

About 6-[5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-1-(2-methyloctan-2-yl)cyclohexa-2,4-dien-1-ol

6-[5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-1-(2-methyloctan-2-yl)cyclohexa-2,4-dien-1-ol (PubChem CID 66864542) has the molecular formula C24H42O3 and a molecular weight of 378.60 g/mol. Its IUPAC name is 6-[5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-1-(2-methyloctan-2-yl)cyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name6-[5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-1-(2-methyloctan-2-yl)cyclohexa-2,4-dien-1-ol
PubChem CID66864542
Molecular FormulaC24H42O3
Molecular Weight378.60 g/mol
Exact Mass378.31
IUPAC Name6-[5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-1-(2-methyloctan-2-yl)cyclohexa-2,4-dien-1-ol
SMILESCCCCCCC(C)(C)C1(O)C=CC=CC1C1CC(O)CCC1CCCO
InChIInChI=1S/C24H42O3/c1-4-5-6-8-15-23(2,3)24(27)16-9-7-12-22(24)21-18-20(26)14-13-19(21)11-10-17-25/h7,9,12,16,19-22,25-27H,4-6,8,10-11,13-15,17-18H2,1-3H3
InChIKeyLXRYHZRWUIXIAO-UHFFFAOYSA-N
XLogP5.01
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.60
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 6-[5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-1-(2-methyloctan-2-yl)cyclohexa-2,4-dien-1-ol?
The IUPAC name of 6-[5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-1-(2-methyloctan-2-yl)cyclohexa-2,4-dien-1-ol (CID 66864542) is 6-[5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-1-(2-methyloctan-2-yl)cyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 6-[5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-1-(2-methyloctan-2-yl)cyclohexa-2,4-dien-1-ol?
The canonical SMILES for 6-[5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-1-(2-methyloctan-2-yl)cyclohexa-2,4-dien-1-ol is CCCCCCC(C)(C)C1(O)C=CC=CC1C1CC(O)CCC1CCCO.
What is the InChIKey of 6-[5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-1-(2-methyloctan-2-yl)cyclohexa-2,4-dien-1-ol?
The InChIKey is LXRYHZRWUIXIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O3/c1-4-5-6-8-15-23(2,3)24(27)16-9-7-12-22(24)21-18-20(26)14-13-19(21)11-10-17-25/h7,9,12,16,19-22,25-27H,4-6,8,10-11,13-15,17-18H2,1-3H3.
What are the key properties of 6-[5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-1-(2-methyloctan-2-yl)cyclohexa-2,4-dien-1-ol?
6-[5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-1-(2-methyloctan-2-yl)cyclohexa-2,4-dien-1-ol has a molecular weight of 378.60 g/mol, XLogP of 5.01, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-1-(2-methyloctan-2-yl)cyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 66864542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).