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

C23H34O3 — CID 140663611

IUPAC2-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-ene-1,4-dione
SMILESCOC1=CC(=O)C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(C)C1=O
InChIInChI=1S/C23H34O3/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/h9,11,13,15,19-20H,7-8,10,12,14H2,1-6H3/b17-11+,18-13+
InChIKeyMQWLNAQNEHEDLL-OUBUNXTGSA-N
MW358.52 g/mol
LogP5.73
Rot. Bonds9

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

2-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-ene-1,4-dione (PubChem CID 140663611) has the molecular formula C23H34O3 and a molecular weight of 358.52 g/mol. Its IUPAC name is 2-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-ene-1,4-dione.

Molecular Properties

Compound Name2-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-ene-1,4-dione
PubChem CID140663611
Molecular FormulaC23H34O3
Molecular Weight358.52 g/mol
Exact Mass358.25
IUPAC Name2-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-ene-1,4-dione
SMILESCOC1=CC(=O)C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(C)C1=O
InChIInChI=1S/C23H34O3/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/h9,11,13,15,19-20H,7-8,10,12,14H2,1-6H3/b17-11+,18-13+
InChIKeyMQWLNAQNEHEDLL-OUBUNXTGSA-N
XLogP5.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.52
LogP ≤ 55.73
H-Bond Donors ≤ 50
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 2-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-ene-1,4-dione?
The IUPAC name of 2-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-ene-1,4-dione (CID 140663611) is 2-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-ene-1,4-dione.
What is the SMILES notation for 2-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-ene-1,4-dione?
The canonical SMILES for 2-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-ene-1,4-dione 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 2-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-ene-1,4-dione?
The InChIKey is MQWLNAQNEHEDLL-OUBUNXTGSA-N. The full InChI is InChI=1S/C23H34O3/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/h9,11,13,15,19-20H,7-8,10,12,14H2,1-6H3/b17-11+,18-13+.
What are the key properties of 2-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-ene-1,4-dione?
2-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-ene-1,4-dione has a molecular weight of 358.52 g/mol, XLogP of 5.73, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-ene-1,4-dione is sourced from PubChem (CID 140663611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).