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

C20H28O3 — CID 5387554

IUPAC4-methoxy-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-2,3-dihydropyran-6-one
SMILESCOC1=CC(=O)OC(/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C1
InChIInChI=1S/C20H28O3/c1-14(11-17-12-16(22-5)13-19(21)23-17)8-9-18-15(2)7-6-10-20(18,3)4/h8-9,11,13,17H,6-7,10,12H2,1-5H3/b9-8+,14-11+
InChIKeyKWMXSAMVKSULMY-HUKVCQRGSA-N
MW316.44 g/mol
LogP4.86
Rot. Bonds4

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

4-methoxy-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-2,3-dihydropyran-6-one (PubChem CID 5387554) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is 4-methoxy-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-methoxy-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-2,3-dihydropyran-6-one
PubChem CID5387554
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name4-methoxy-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-2,3-dihydropyran-6-one
SMILESCOC1=CC(=O)OC(/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C1
InChIInChI=1S/C20H28O3/c1-14(11-17-12-16(22-5)13-19(21)23-17)8-9-18-15(2)7-6-10-20(18,3)4/h8-9,11,13,17H,6-7,10,12H2,1-5H3/b9-8+,14-11+
InChIKeyKWMXSAMVKSULMY-HUKVCQRGSA-N
XLogP4.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-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-methoxy-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-2,3-dihydropyran-6-one (CID 5387554) is 4-methoxy-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-methoxy-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-methoxy-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-2,3-dihydropyran-6-one is COC1=CC(=O)OC(/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C1.
What is the InChIKey of 4-methoxy-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-2,3-dihydropyran-6-one?
The InChIKey is KWMXSAMVKSULMY-HUKVCQRGSA-N. The full InChI is InChI=1S/C20H28O3/c1-14(11-17-12-16(22-5)13-19(21)23-17)8-9-18-15(2)7-6-10-20(18,3)4/h8-9,11,13,17H,6-7,10,12H2,1-5H3/b9-8+,14-11+.
What are the key properties of 4-methoxy-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-2,3-dihydropyran-6-one?
4-methoxy-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 316.44 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-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 5387554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).