4-methyl-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-2,3-dihydropyran-6-one

C20H28O2 — CID 11483439

IUPAC4-methyl-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-2,3-dihydropyran-6-one
SMILESCC1=CC(=O)OC(/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C1
InChIInChI=1S/C20H28O2/c1-14(11-17-12-15(2)13-19(21)22-17)8-9-18-16(3)7-6-10-20(18,4)5/h8-9,11,13,17H,6-7,10,12H2,1-5H3/b9-8+,14-11+
InChIKeyRHGXLTOZSWGJQC-HUKVCQRGSA-N
MW300.44 g/mol
LogP5.28
Rot. Bonds3

About 4-methyl-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-2,3-dihydropyran-6-one

4-methyl-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-2,3-dihydropyran-6-one (PubChem CID 11483439) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is 4-methyl-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name4-methyl-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-2,3-dihydropyran-6-one
PubChem CID11483439
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name4-methyl-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-2,3-dihydropyran-6-one
SMILESCC1=CC(=O)OC(/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C1
InChIInChI=1S/C20H28O2/c1-14(11-17-12-15(2)13-19(21)22-17)8-9-18-16(3)7-6-10-20(18,4)5/h8-9,11,13,17H,6-7,10,12H2,1-5H3/b9-8+,14-11+
InChIKeyRHGXLTOZSWGJQC-HUKVCQRGSA-N
XLogP5.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.44
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-methyl-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-2,3-dihydropyran-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Retinol, acetate
CID 638034
Hydroprene
CID 5372477
S-Hydroprene
CID 5282198
Retinyl Retinoate
CID 10303376
Zuretinol Acetate
CID 10245972
beta-Ionyl acetate
CID 90720
Ethyl beta-apo-8'-carotenoate
CID 6391647
Retinyl propionate
CID 6394572
Methyl retinoate
CID 5378821
beta-Ionyl acetate, (E)-
CID 5797328
Retinol, 15-acetate, 13-cis-
CID 10359171
1-Penten-3-ol, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, 3-acetate
CID 6450542

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-2,3-dihydropyran-6-one?
The IUPAC name of 4-methyl-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-2,3-dihydropyran-6-one (CID 11483439) is 4-methyl-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for 4-methyl-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-2,3-dihydropyran-6-one?
The canonical SMILES for 4-methyl-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-2,3-dihydropyran-6-one is CC1=CC(=O)OC(/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C1.
What is the InChIKey of 4-methyl-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-2,3-dihydropyran-6-one?
The InChIKey is RHGXLTOZSWGJQC-HUKVCQRGSA-N. The full InChI is InChI=1S/C20H28O2/c1-14(11-17-12-15(2)13-19(21)22-17)8-9-18-16(3)7-6-10-20(18,4)5/h8-9,11,13,17H,6-7,10,12H2,1-5H3/b9-8+,14-11+.
What are the key properties of 4-methyl-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-2,3-dihydropyran-6-one?
4-methyl-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-2,3-dihydropyran-6-one has a molecular weight of 300.44 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 11483439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).