4-butoxy-3-[(E)-7-hydroxy-7-methyldec-2-enyl]-5,6-dimethylcyclohex-2-en-1-ol

C23H42O3 — CID 59229216

IUPAC4-butoxy-3-[(E)-7-hydroxy-7-methyldec-2-enyl]-5,6-dimethylcyclohex-2-en-1-ol
SMILESCCCCOC1C(C/C=C/CCCC(C)(O)CCC)=CC(O)C(C)C1C
InChIInChI=1S/C23H42O3/c1-6-8-16-26-22-19(4)18(3)21(24)17-20(22)13-11-9-10-12-15-23(5,25)14-7-2/h9,11,17-19,21-22,24-25H,6-8,10,12-16H2,1-5H3/b11-9+
InChIKeyFNVBAHOJQPFUTG-PKNBQFBNSA-N
MW366.59 g/mol
LogP5.41
Rot. Bonds12

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

4-butoxy-3-[(E)-7-hydroxy-7-methyldec-2-enyl]-5,6-dimethylcyclohex-2-en-1-ol (PubChem CID 59229216) has the molecular formula C23H42O3 and a molecular weight of 366.59 g/mol. Its IUPAC name is 4-butoxy-3-[(E)-7-hydroxy-7-methyldec-2-enyl]-5,6-dimethylcyclohex-2-en-1-ol.

Molecular Properties

Compound Name4-butoxy-3-[(E)-7-hydroxy-7-methyldec-2-enyl]-5,6-dimethylcyclohex-2-en-1-ol
PubChem CID59229216
Molecular FormulaC23H42O3
Molecular Weight366.59 g/mol
Exact Mass366.31
IUPAC Name4-butoxy-3-[(E)-7-hydroxy-7-methyldec-2-enyl]-5,6-dimethylcyclohex-2-en-1-ol
SMILESCCCCOC1C(C/C=C/CCCC(C)(O)CCC)=CC(O)C(C)C1C
InChIInChI=1S/C23H42O3/c1-6-8-16-26-22-19(4)18(3)21(24)17-20(22)13-11-9-10-12-15-23(5,25)14-7-2/h9,11,17-19,21-22,24-25H,6-8,10,12-16H2,1-5H3/b11-9+
InChIKeyFNVBAHOJQPFUTG-PKNBQFBNSA-N
XLogP5.41
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.59
LogP ≤ 55.41
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-butoxy-3-[(E)-7-hydroxy-7-methyldec-2-enyl]-5,6-dimethylcyclohex-2-en-1-ol?
The IUPAC name of 4-butoxy-3-[(E)-7-hydroxy-7-methyldec-2-enyl]-5,6-dimethylcyclohex-2-en-1-ol (CID 59229216) is 4-butoxy-3-[(E)-7-hydroxy-7-methyldec-2-enyl]-5,6-dimethylcyclohex-2-en-1-ol.
What is the SMILES notation for 4-butoxy-3-[(E)-7-hydroxy-7-methyldec-2-enyl]-5,6-dimethylcyclohex-2-en-1-ol?
The canonical SMILES for 4-butoxy-3-[(E)-7-hydroxy-7-methyldec-2-enyl]-5,6-dimethylcyclohex-2-en-1-ol is CCCCOC1C(C/C=C/CCCC(C)(O)CCC)=CC(O)C(C)C1C.
What is the InChIKey of 4-butoxy-3-[(E)-7-hydroxy-7-methyldec-2-enyl]-5,6-dimethylcyclohex-2-en-1-ol?
The InChIKey is FNVBAHOJQPFUTG-PKNBQFBNSA-N. The full InChI is InChI=1S/C23H42O3/c1-6-8-16-26-22-19(4)18(3)21(24)17-20(22)13-11-9-10-12-15-23(5,25)14-7-2/h9,11,17-19,21-22,24-25H,6-8,10,12-16H2,1-5H3/b11-9+.
What are the key properties of 4-butoxy-3-[(E)-7-hydroxy-7-methyldec-2-enyl]-5,6-dimethylcyclohex-2-en-1-ol?
4-butoxy-3-[(E)-7-hydroxy-7-methyldec-2-enyl]-5,6-dimethylcyclohex-2-en-1-ol has a molecular weight of 366.59 g/mol, XLogP of 5.41, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-3-[(E)-7-hydroxy-7-methyldec-2-enyl]-5,6-dimethylcyclohex-2-en-1-ol is sourced from PubChem (CID 59229216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).