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

C24H38O3 — CID 118674637

IUPAC2,3-dimethoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
SMILESCOC1=C(OC)C(=O)C(C)C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C1
InChIInChI=1S/C24H38O3/c1-17(2)10-8-11-18(3)12-9-13-19(4)14-15-21-16-22(26-6)24(27-7)23(25)20(21)5/h10,12,14,20-21H,8-9,11,13,15-16H2,1-7H3/b18-12+,19-14+
InChIKeyXHWDZSBFYMWYLY-IJNKXORISA-N
MW374.57 g/mol
LogP6.53
Rot. Bonds10

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

2,3-dimethoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one (PubChem CID 118674637) has the molecular formula C24H38O3 and a molecular weight of 374.57 g/mol. Its IUPAC name is 2,3-dimethoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name2,3-dimethoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
PubChem CID118674637
Molecular FormulaC24H38O3
Molecular Weight374.57 g/mol
Exact Mass374.28
IUPAC Name2,3-dimethoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
SMILESCOC1=C(OC)C(=O)C(C)C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C1
InChIInChI=1S/C24H38O3/c1-17(2)10-8-11-18(3)12-9-13-19(4)14-15-21-16-22(26-6)24(27-7)23(25)20(21)5/h10,12,14,20-21H,8-9,11,13,15-16H2,1-7H3/b18-12+,19-14+
InChIKeyXHWDZSBFYMWYLY-IJNKXORISA-N
XLogP6.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.57
LogP ≤ 56.53
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 2,3-dimethoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one?
The IUPAC name of 2,3-dimethoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one (CID 118674637) is 2,3-dimethoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one.
What is the SMILES notation for 2,3-dimethoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one?
The canonical SMILES for 2,3-dimethoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one is COC1=C(OC)C(=O)C(C)C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C1.
What is the InChIKey of 2,3-dimethoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one?
The InChIKey is XHWDZSBFYMWYLY-IJNKXORISA-N. The full InChI is InChI=1S/C24H38O3/c1-17(2)10-8-11-18(3)12-9-13-19(4)14-15-21-16-22(26-6)24(27-7)23(25)20(21)5/h10,12,14,20-21H,8-9,11,13,15-16H2,1-7H3/b18-12+,19-14+.
What are the key properties of 2,3-dimethoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one?
2,3-dimethoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one has a molecular weight of 374.57 g/mol, XLogP of 6.53, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one is sourced from PubChem (CID 118674637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).