[3,5,5-trimethyl-4-[(1E,3E)-3-methylpenta-1,3-dienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate

C20H28O4 — CID 59641665

IUPAC[3,5,5-trimethyl-4-[(1E,3E)-3-methylpenta-1,3-dienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate
SMILESC/C=C(C)/C=C/C1=C(C)C(=O)C(OC(=O)CCC(C)=O)CC1(C)C
InChIInChI=1S/C20H28O4/c1-7-13(2)8-10-16-15(4)19(23)17(12-20(16,5)6)24-18(22)11-9-14(3)21/h7-8,10,17H,9,11-12H2,1-6H3/b10-8+,13-7+
InChIKeyMODGYVUHZLXWSI-YJDDGFGUSA-N
MW332.44 g/mol
LogP4.11
Rot. Bonds6

About [3,5,5-trimethyl-4-[(1E,3E)-3-methylpenta-1,3-dienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate

[3,5,5-trimethyl-4-[(1E,3E)-3-methylpenta-1,3-dienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate (PubChem CID 59641665) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is [3,5,5-trimethyl-4-[(1E,3E)-3-methylpenta-1,3-dienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate.

Molecular Properties

Compound Name[3,5,5-trimethyl-4-[(1E,3E)-3-methylpenta-1,3-dienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate
PubChem CID59641665
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name[3,5,5-trimethyl-4-[(1E,3E)-3-methylpenta-1,3-dienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate
SMILESC/C=C(C)/C=C/C1=C(C)C(=O)C(OC(=O)CCC(C)=O)CC1(C)C
InChIInChI=1S/C20H28O4/c1-7-13(2)8-10-16-15(4)19(23)17(12-20(16,5)6)24-18(22)11-9-14(3)21/h7-8,10,17H,9,11-12H2,1-6H3/b10-8+,13-7+
InChIKeyMODGYVUHZLXWSI-YJDDGFGUSA-N
XLogP4.11
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,5,5-trimethyl-4-[(1E,3E)-3-methylpenta-1,3-dienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate?
The IUPAC name of [3,5,5-trimethyl-4-[(1E,3E)-3-methylpenta-1,3-dienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate (CID 59641665) is [3,5,5-trimethyl-4-[(1E,3E)-3-methylpenta-1,3-dienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate.
What is the SMILES notation for [3,5,5-trimethyl-4-[(1E,3E)-3-methylpenta-1,3-dienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate?
The canonical SMILES for [3,5,5-trimethyl-4-[(1E,3E)-3-methylpenta-1,3-dienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate is C/C=C(C)/C=C/C1=C(C)C(=O)C(OC(=O)CCC(C)=O)CC1(C)C.
What is the InChIKey of [3,5,5-trimethyl-4-[(1E,3E)-3-methylpenta-1,3-dienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate?
The InChIKey is MODGYVUHZLXWSI-YJDDGFGUSA-N. The full InChI is InChI=1S/C20H28O4/c1-7-13(2)8-10-16-15(4)19(23)17(12-20(16,5)6)24-18(22)11-9-14(3)21/h7-8,10,17H,9,11-12H2,1-6H3/b10-8+,13-7+.
What are the key properties of [3,5,5-trimethyl-4-[(1E,3E)-3-methylpenta-1,3-dienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate?
[3,5,5-trimethyl-4-[(1E,3E)-3-methylpenta-1,3-dienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate has a molecular weight of 332.44 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5,5-trimethyl-4-[(1E,3E)-3-methylpenta-1,3-dienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate is sourced from PubChem (CID 59641665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).