2-(5,5-dimethylhexyl)-6-[(Z)-2-[2-hydroxy-3-(6-hydroxy-5,5-dimethylhexyl)cyclohexyl]ethenyl]cyclohexan-1-ol

C30H56O3 — CID 67518628

IUPAC2-(5,5-dimethylhexyl)-6-[(Z)-2-[2-hydroxy-3-(6-hydroxy-5,5-dimethylhexyl)cyclohexyl]ethenyl]cyclohexan-1-ol
SMILESCC(C)(C)CCCCC1CCCC(/C=C\C2CCCC(CCCCC(C)(C)CO)C2O)C1O
InChIInChI=1S/C30H56O3/c1-29(2,3)20-8-6-12-23-14-10-16-25(27(23)32)18-19-26-17-11-15-24(28(26)33)13-7-9-21-30(4,5)22-31/h18-19,23-28,31-33H,6-17,20-22H2,1-5H3/b19-18-
InChIKeyUZFQKFGXAMGDBL-HNENSFHCSA-N
MW464.78 g/mol
LogP7.28
Rot. Bonds12

About 2-(5,5-dimethylhexyl)-6-[(Z)-2-[2-hydroxy-3-(6-hydroxy-5,5-dimethylhexyl)cyclohexyl]ethenyl]cyclohexan-1-ol

2-(5,5-dimethylhexyl)-6-[(Z)-2-[2-hydroxy-3-(6-hydroxy-5,5-dimethylhexyl)cyclohexyl]ethenyl]cyclohexan-1-ol (PubChem CID 67518628) has the molecular formula C30H56O3 and a molecular weight of 464.78 g/mol. Its IUPAC name is 2-(5,5-dimethylhexyl)-6-[(Z)-2-[2-hydroxy-3-(6-hydroxy-5,5-dimethylhexyl)cyclohexyl]ethenyl]cyclohexan-1-ol.

Molecular Properties

Compound Name2-(5,5-dimethylhexyl)-6-[(Z)-2-[2-hydroxy-3-(6-hydroxy-5,5-dimethylhexyl)cyclohexyl]ethenyl]cyclohexan-1-ol
PubChem CID67518628
Molecular FormulaC30H56O3
Molecular Weight464.78 g/mol
Exact Mass464.42
IUPAC Name2-(5,5-dimethylhexyl)-6-[(Z)-2-[2-hydroxy-3-(6-hydroxy-5,5-dimethylhexyl)cyclohexyl]ethenyl]cyclohexan-1-ol
SMILESCC(C)(C)CCCCC1CCCC(/C=C\C2CCCC(CCCCC(C)(C)CO)C2O)C1O
InChIInChI=1S/C30H56O3/c1-29(2,3)20-8-6-12-23-14-10-16-25(27(23)32)18-19-26-17-11-15-24(28(26)33)13-7-9-21-30(4,5)22-31/h18-19,23-28,31-33H,6-17,20-22H2,1-5H3/b19-18-
InChIKeyUZFQKFGXAMGDBL-HNENSFHCSA-N
XLogP7.28
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.78
LogP ≤ 57.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(5-hydroxy-4,4-dimethylpentyl)-6-[3-[2-hydroxy-3-(5-hydroxy-4,4-dimethylpentyl)cyclohexyl]propyl]cyclohexan-1-ol
CID 59659507
5-[3-[(Z)-2-[3-(4-carboxy-4-methylpentyl)-2-hydroxycyclopentyl]ethenyl]-2-hydroxycyclopentyl]-2,2-dimethylpentanoic acid
CID 59659751
6-[5-[3-[5-(5-carboxy-5-methylhexyl)-3,6-dihydroxycyclohexa-1,4-dien-1-yl]propyl]-3,6-dihydroxycyclohexa-1,4-dien-1-yl]-2,2-dimethylhexanoic acid;6-[3-[3-[3-(5-carboxy-5-methylhexyl)-2-hydroxycyclohexyl]propyl]-2-hydroxycyclohexyl]-2,2-dimethylhexanoic acid;6-[5-[3-[5-(5-carboxy-5-methylhexyl)-6-hydroxy-3,3-dimethylcyclohexa-1,4-dien-1-yl]propyl]-6-hydroxy-3,3-dimethylcyclohexa-1,4-dien-1-yl]-2,2-dimethylhexanoic acid;6-[5-[3-[3,6-dihydroxy-5-(6-hydroxy-5,5-dimethylhexyl)cyclohexa-1,4-dien-1-yl]propyl]-3,6-dihydroxycyclohexa-1,4-dien-1-yl]-2,2-dimethylhexanoic acid;2-[3-[3,6-dihydroxy-5-(6-hydroxy-5,5-dimethylhexyl)cyclohexa-1,4-dien-1-yl]propyl]-6-(6-hydroxy-5,5-dimethylhexyl)cyclohexa-2,5-diene-1,4-diol;2-(6-hydroxy-5,5-dimethylhexyl)-6-[3-[6-hydroxy-5-(6-hydroxy-5,5-dimethylhexyl)-3,3-dimethylcyclohexa-1,4-dien-1-yl]propyl]-4,4-dimethylcyclohexa-2,5-dien-1-ol;6-[6-hydroxy-5-[3-[6-hydroxy-5-(6-hydroxy-5,5-dimethylhexyl)-3,3-dimethylcyclohexa-1,4-dien-1-yl]propyl]-3,3-dimethylcyclohexa-1,4-dien-1-yl]-2,2-dimethylhexanoic acid
CID 157281566
1-cyclooctyl-3-(5-hydroxy-4,4-dimethylpentyl)-1-methylurea
CID 111755072
7-[(1S,2S)-2-[(E)-oct-1-enyl]cyclopentyl]heptane-1,1,1-triol
CID 22806593
2,2-dimethyl-6-[6-[2-(thian-2-yl)ethyl]thian-2-yl]hexan-1-ol
CID 141186598
6-(5-hydroxy-4,4-dimethylpentoxy)-2,2-dimethylhexan-1-ol
CID 11470973
7-(6-hydroxy-5,5-dimethylhexoxy)-2,2-dimethylheptan-1-ol
CID 11426254
1-butyl-2-(5,5-dimethylhexyl)cyclopropane
CID 140604745
2-(6-hydroxy-5,5-dimethylhexyl)-6-phenylcyclohexan-1-one
CID 141053007
2-(6-hydroxy-5,5-dimethylhexyl)-5-[(Z)-2-[5-hydroxy-4-(6-hydroxy-5,5-dimethylhexyl)cyclopenten-1-yl]ethenyl]cyclopenta-2,4-dien-1-ol
CID 142927913
5-[3-[2-[3-(4,4-dimethyl-5-oxopentyl)-2-hydroxycyclohexyl]ethyl]-2-hydroxycyclohexyl]-2,2-dimethylpentanoic acid
CID 142927937

Frequently Asked Questions

What is the IUPAC name of 2-(5,5-dimethylhexyl)-6-[(Z)-2-[2-hydroxy-3-(6-hydroxy-5,5-dimethylhexyl)cyclohexyl]ethenyl]cyclohexan-1-ol?
The IUPAC name of 2-(5,5-dimethylhexyl)-6-[(Z)-2-[2-hydroxy-3-(6-hydroxy-5,5-dimethylhexyl)cyclohexyl]ethenyl]cyclohexan-1-ol (CID 67518628) is 2-(5,5-dimethylhexyl)-6-[(Z)-2-[2-hydroxy-3-(6-hydroxy-5,5-dimethylhexyl)cyclohexyl]ethenyl]cyclohexan-1-ol.
What is the SMILES notation for 2-(5,5-dimethylhexyl)-6-[(Z)-2-[2-hydroxy-3-(6-hydroxy-5,5-dimethylhexyl)cyclohexyl]ethenyl]cyclohexan-1-ol?
The canonical SMILES for 2-(5,5-dimethylhexyl)-6-[(Z)-2-[2-hydroxy-3-(6-hydroxy-5,5-dimethylhexyl)cyclohexyl]ethenyl]cyclohexan-1-ol is CC(C)(C)CCCCC1CCCC(/C=C\C2CCCC(CCCCC(C)(C)CO)C2O)C1O.
What is the InChIKey of 2-(5,5-dimethylhexyl)-6-[(Z)-2-[2-hydroxy-3-(6-hydroxy-5,5-dimethylhexyl)cyclohexyl]ethenyl]cyclohexan-1-ol?
The InChIKey is UZFQKFGXAMGDBL-HNENSFHCSA-N. The full InChI is InChI=1S/C30H56O3/c1-29(2,3)20-8-6-12-23-14-10-16-25(27(23)32)18-19-26-17-11-15-24(28(26)33)13-7-9-21-30(4,5)22-31/h18-19,23-28,31-33H,6-17,20-22H2,1-5H3/b19-18-.
What are the key properties of 2-(5,5-dimethylhexyl)-6-[(Z)-2-[2-hydroxy-3-(6-hydroxy-5,5-dimethylhexyl)cyclohexyl]ethenyl]cyclohexan-1-ol?
2-(5,5-dimethylhexyl)-6-[(Z)-2-[2-hydroxy-3-(6-hydroxy-5,5-dimethylhexyl)cyclohexyl]ethenyl]cyclohexan-1-ol has a molecular weight of 464.78 g/mol, XLogP of 7.28, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5-dimethylhexyl)-6-[(Z)-2-[2-hydroxy-3-(6-hydroxy-5,5-dimethylhexyl)cyclohexyl]ethenyl]cyclohexan-1-ol is sourced from PubChem (CID 67518628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).