4-hexoxy-3-[(E)-11-hydroxy-3,7,11-trimethylhexadec-7-enyl]-5,6-dimethylcyclohex-2-en-1-ol

C33H62O3 — CID 59271513

IUPAC4-hexoxy-3-[(E)-11-hydroxy-3,7,11-trimethylhexadec-7-enyl]-5,6-dimethylcyclohex-2-en-1-ol
SMILESCCCCCCOC1C(CCC(C)CCC/C(C)=C/CCC(C)(O)CCCCC)=CC(O)C(C)C1C
InChIInChI=1S/C33H62O3/c1-8-10-12-14-24-36-32-29(6)28(5)31(34)25-30(32)21-20-27(4)18-15-17-26(3)19-16-23-33(7,35)22-13-11-9-2/h19,25,27-29,31-32,34-35H,8-18,20-24H2,1-7H3/b26-19+
InChIKeyHCYAWSXHXZUOFL-LGUFXXKBSA-N
MW506.86 g/mol
LogP9.17
Rot. Bonds20

About 4-hexoxy-3-[(E)-11-hydroxy-3,7,11-trimethylhexadec-7-enyl]-5,6-dimethylcyclohex-2-en-1-ol

4-hexoxy-3-[(E)-11-hydroxy-3,7,11-trimethylhexadec-7-enyl]-5,6-dimethylcyclohex-2-en-1-ol (PubChem CID 59271513) has the molecular formula C33H62O3 and a molecular weight of 506.86 g/mol. Its IUPAC name is 4-hexoxy-3-[(E)-11-hydroxy-3,7,11-trimethylhexadec-7-enyl]-5,6-dimethylcyclohex-2-en-1-ol.

Molecular Properties

Compound Name4-hexoxy-3-[(E)-11-hydroxy-3,7,11-trimethylhexadec-7-enyl]-5,6-dimethylcyclohex-2-en-1-ol
PubChem CID59271513
Molecular FormulaC33H62O3
Molecular Weight506.86 g/mol
Exact Mass506.47
IUPAC Name4-hexoxy-3-[(E)-11-hydroxy-3,7,11-trimethylhexadec-7-enyl]-5,6-dimethylcyclohex-2-en-1-ol
SMILESCCCCCCOC1C(CCC(C)CCC/C(C)=C/CCC(C)(O)CCCCC)=CC(O)C(C)C1C
InChIInChI=1S/C33H62O3/c1-8-10-12-14-24-36-32-29(6)28(5)31(34)25-30(32)21-20-27(4)18-15-17-26(3)19-16-23-33(7,35)22-13-11-9-2/h19,25,27-29,31-32,34-35H,8-18,20-24H2,1-7H3/b26-19+
InChIKeyHCYAWSXHXZUOFL-LGUFXXKBSA-N
XLogP9.17
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.86
LogP ≤ 59.17
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 4-hexoxy-3-[(E)-11-hydroxy-3,7,11-trimethylhexadec-7-enyl]-5,6-dimethylcyclohex-2-en-1-ol?
The IUPAC name of 4-hexoxy-3-[(E)-11-hydroxy-3,7,11-trimethylhexadec-7-enyl]-5,6-dimethylcyclohex-2-en-1-ol (CID 59271513) is 4-hexoxy-3-[(E)-11-hydroxy-3,7,11-trimethylhexadec-7-enyl]-5,6-dimethylcyclohex-2-en-1-ol.
What is the SMILES notation for 4-hexoxy-3-[(E)-11-hydroxy-3,7,11-trimethylhexadec-7-enyl]-5,6-dimethylcyclohex-2-en-1-ol?
The canonical SMILES for 4-hexoxy-3-[(E)-11-hydroxy-3,7,11-trimethylhexadec-7-enyl]-5,6-dimethylcyclohex-2-en-1-ol is CCCCCCOC1C(CCC(C)CCC/C(C)=C/CCC(C)(O)CCCCC)=CC(O)C(C)C1C.
What is the InChIKey of 4-hexoxy-3-[(E)-11-hydroxy-3,7,11-trimethylhexadec-7-enyl]-5,6-dimethylcyclohex-2-en-1-ol?
The InChIKey is HCYAWSXHXZUOFL-LGUFXXKBSA-N. The full InChI is InChI=1S/C33H62O3/c1-8-10-12-14-24-36-32-29(6)28(5)31(34)25-30(32)21-20-27(4)18-15-17-26(3)19-16-23-33(7,35)22-13-11-9-2/h19,25,27-29,31-32,34-35H,8-18,20-24H2,1-7H3/b26-19+.
What are the key properties of 4-hexoxy-3-[(E)-11-hydroxy-3,7,11-trimethylhexadec-7-enyl]-5,6-dimethylcyclohex-2-en-1-ol?
4-hexoxy-3-[(E)-11-hydroxy-3,7,11-trimethylhexadec-7-enyl]-5,6-dimethylcyclohex-2-en-1-ol has a molecular weight of 506.86 g/mol, XLogP of 9.17, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexoxy-3-[(E)-11-hydroxy-3,7,11-trimethylhexadec-7-enyl]-5,6-dimethylcyclohex-2-en-1-ol is sourced from PubChem (CID 59271513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).