4-hydroxy-2-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one

C23H36O3 — CID 78320124

IUPAC4-hydroxy-2-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
SMILESCOC1=CC(O)C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(C)C1=O
InChIInChI=1S/C23H36O3/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-20-19(5)23(25)22(26-6)15-21(20)24/h9,11,13,15,19-21,24H,7-8,10,12,14H2,1-6H3/b17-11+,18-13+
InChIKeyNLYIKAPLHGYMBC-OUBUNXTGSA-N
MW360.54 g/mol
LogP5.52
Rot. Bonds9

About 4-hydroxy-2-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one

4-hydroxy-2-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one (PubChem CID 78320124) has the molecular formula C23H36O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is 4-hydroxy-2-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name4-hydroxy-2-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
PubChem CID78320124
Molecular FormulaC23H36O3
Molecular Weight360.54 g/mol
Exact Mass360.27
IUPAC Name4-hydroxy-2-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
SMILESCOC1=CC(O)C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(C)C1=O
InChIInChI=1S/C23H36O3/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-20-19(5)23(25)22(26-6)15-21(20)24/h9,11,13,15,19-21,24H,7-8,10,12,14H2,1-6H3/b17-11+,18-13+
InChIKeyNLYIKAPLHGYMBC-OUBUNXTGSA-N
XLogP5.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one?
The IUPAC name of 4-hydroxy-2-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one (CID 78320124) is 4-hydroxy-2-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one.
What is the SMILES notation for 4-hydroxy-2-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one?
The canonical SMILES for 4-hydroxy-2-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one is COC1=CC(O)C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(C)C1=O.
What is the InChIKey of 4-hydroxy-2-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one?
The InChIKey is NLYIKAPLHGYMBC-OUBUNXTGSA-N. The full InChI is InChI=1S/C23H36O3/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-20-19(5)23(25)22(26-6)15-21(20)24/h9,11,13,15,19-21,24H,7-8,10,12,14H2,1-6H3/b17-11+,18-13+.
What are the key properties of 4-hydroxy-2-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one?
4-hydroxy-2-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one has a molecular weight of 360.54 g/mol, XLogP of 5.52, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one is sourced from PubChem (CID 78320124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).