[3,5,5-trimethyl-4-[(1E,3E)-3-methyl-5-oxopenta-1,3-dienyl]-2-oxocyclohex-3-en-1-yl] acetate

C17H22O4 — CID 21318219

IUPAC[3,5,5-trimethyl-4-[(1E,3E)-3-methyl-5-oxopenta-1,3-dienyl]-2-oxocyclohex-3-en-1-yl] acetate
SMILESCC(=O)OC1CC(C)(C)C(/C=C/C(C)=C/C=O)=C(C)C1=O
InChIInChI=1S/C17H22O4/c1-11(8-9-18)6-7-14-12(2)16(20)15(21-13(3)19)10-17(14,4)5/h6-9,15H,10H2,1-5H3/b7-6+,11-8+
InChIKeyNEAUDHZUTJWTPZ-HRCSPUOPSA-N
MW290.36 g/mol
LogP2.93
Rot. Bonds4

About [3,5,5-trimethyl-4-[(1E,3E)-3-methyl-5-oxopenta-1,3-dienyl]-2-oxocyclohex-3-en-1-yl] acetate

[3,5,5-trimethyl-4-[(1E,3E)-3-methyl-5-oxopenta-1,3-dienyl]-2-oxocyclohex-3-en-1-yl] acetate (PubChem CID 21318219) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is [3,5,5-trimethyl-4-[(1E,3E)-3-methyl-5-oxopenta-1,3-dienyl]-2-oxocyclohex-3-en-1-yl] acetate.

Molecular Properties

Compound Name[3,5,5-trimethyl-4-[(1E,3E)-3-methyl-5-oxopenta-1,3-dienyl]-2-oxocyclohex-3-en-1-yl] acetate
PubChem CID21318219
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name[3,5,5-trimethyl-4-[(1E,3E)-3-methyl-5-oxopenta-1,3-dienyl]-2-oxocyclohex-3-en-1-yl] acetate
SMILESCC(=O)OC1CC(C)(C)C(/C=C/C(C)=C/C=O)=C(C)C1=O
InChIInChI=1S/C17H22O4/c1-11(8-9-18)6-7-14-12(2)16(20)15(21-13(3)19)10-17(14,4)5/h6-9,15H,10H2,1-5H3/b7-6+,11-8+
InChIKeyNEAUDHZUTJWTPZ-HRCSPUOPSA-N
XLogP2.93
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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-methyl-5-oxopenta-1,3-dienyl]-2-oxocyclohex-3-en-1-yl] acetate?
The IUPAC name of [3,5,5-trimethyl-4-[(1E,3E)-3-methyl-5-oxopenta-1,3-dienyl]-2-oxocyclohex-3-en-1-yl] acetate (CID 21318219) is [3,5,5-trimethyl-4-[(1E,3E)-3-methyl-5-oxopenta-1,3-dienyl]-2-oxocyclohex-3-en-1-yl] acetate.
What is the SMILES notation for [3,5,5-trimethyl-4-[(1E,3E)-3-methyl-5-oxopenta-1,3-dienyl]-2-oxocyclohex-3-en-1-yl] acetate?
The canonical SMILES for [3,5,5-trimethyl-4-[(1E,3E)-3-methyl-5-oxopenta-1,3-dienyl]-2-oxocyclohex-3-en-1-yl] acetate is CC(=O)OC1CC(C)(C)C(/C=C/C(C)=C/C=O)=C(C)C1=O.
What is the InChIKey of [3,5,5-trimethyl-4-[(1E,3E)-3-methyl-5-oxopenta-1,3-dienyl]-2-oxocyclohex-3-en-1-yl] acetate?
The InChIKey is NEAUDHZUTJWTPZ-HRCSPUOPSA-N. The full InChI is InChI=1S/C17H22O4/c1-11(8-9-18)6-7-14-12(2)16(20)15(21-13(3)19)10-17(14,4)5/h6-9,15H,10H2,1-5H3/b7-6+,11-8+.
What are the key properties of [3,5,5-trimethyl-4-[(1E,3E)-3-methyl-5-oxopenta-1,3-dienyl]-2-oxocyclohex-3-en-1-yl] acetate?
[3,5,5-trimethyl-4-[(1E,3E)-3-methyl-5-oxopenta-1,3-dienyl]-2-oxocyclohex-3-en-1-yl] acetate has a molecular weight of 290.36 g/mol, XLogP of 2.93, 4 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-methyl-5-oxopenta-1,3-dienyl]-2-oxocyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 21318219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).