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

C23H36O2 — CID 122493488

IUPAC4-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
SMILESCOC1C=CC(=O)C(C)C1C/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C23H36O2/c1-17(2)9-7-10-18(3)11-8-12-19(4)13-14-21-20(5)22(24)15-16-23(21)25-6/h9,11,13,15-16,20-21,23H,7-8,10,12,14H2,1-6H3/b18-11+,19-13+
InChIKeyBEPPOOQZKGWRBO-NWLVNBMCSA-N
MW344.54 g/mol
LogP6.20
Rot. Bonds9

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

4-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one (PubChem CID 122493488) has the molecular formula C23H36O2 and a molecular weight of 344.54 g/mol. Its IUPAC name is 4-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name4-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
PubChem CID122493488
Molecular FormulaC23H36O2
Molecular Weight344.54 g/mol
Exact Mass344.27
IUPAC Name4-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
SMILESCOC1C=CC(=O)C(C)C1C/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C23H36O2/c1-17(2)9-7-10-18(3)11-8-12-19(4)13-14-21-20(5)22(24)15-16-23(21)25-6/h9,11,13,15-16,20-21,23H,7-8,10,12,14H2,1-6H3/b18-11+,19-13+
InChIKeyBEPPOOQZKGWRBO-NWLVNBMCSA-N
XLogP6.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.54
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one?
The IUPAC name of 4-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one (CID 122493488) is 4-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-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one?
The canonical SMILES for 4-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one is COC1C=CC(=O)C(C)C1C/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of 4-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one?
The InChIKey is BEPPOOQZKGWRBO-NWLVNBMCSA-N. The full InChI is InChI=1S/C23H36O2/c1-17(2)9-7-10-18(3)11-8-12-19(4)13-14-21-20(5)22(24)15-16-23(21)25-6/h9,11,13,15-16,20-21,23H,7-8,10,12,14H2,1-6H3/b18-11+,19-13+.
What are the key properties of 4-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one?
4-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one has a molecular weight of 344.54 g/mol, XLogP of 6.20, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one is sourced from PubChem (CID 122493488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).