[3,5,5-trimethyl-2-oxo-4-[(E)-3-oxobut-1-enyl]cyclohex-3-en-1-yl] acetate

C15H20O4 — CID 143492815

IUPAC[3,5,5-trimethyl-2-oxo-4-[(E)-3-oxobut-1-enyl]cyclohex-3-en-1-yl] acetate
SMILESCC(=O)/C=C/C1=C(C)C(=O)C(OC(C)=O)CC1(C)C
InChIInChI=1S/C15H20O4/c1-9(16)6-7-12-10(2)14(18)13(19-11(3)17)8-15(12,4)5/h6-7,13H,8H2,1-5H3/b7-6+
InChIKeyBATPQHLSSCDHFO-VOTSOKGWSA-N
MW264.32 g/mol
LogP2.38
Rot. Bonds3

About [3,5,5-trimethyl-2-oxo-4-[(E)-3-oxobut-1-enyl]cyclohex-3-en-1-yl] acetate

[3,5,5-trimethyl-2-oxo-4-[(E)-3-oxobut-1-enyl]cyclohex-3-en-1-yl] acetate (PubChem CID 143492815) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is [3,5,5-trimethyl-2-oxo-4-[(E)-3-oxobut-1-enyl]cyclohex-3-en-1-yl] acetate.

Molecular Properties

Compound Name[3,5,5-trimethyl-2-oxo-4-[(E)-3-oxobut-1-enyl]cyclohex-3-en-1-yl] acetate
PubChem CID143492815
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name[3,5,5-trimethyl-2-oxo-4-[(E)-3-oxobut-1-enyl]cyclohex-3-en-1-yl] acetate
SMILESCC(=O)/C=C/C1=C(C)C(=O)C(OC(C)=O)CC1(C)C
InChIInChI=1S/C15H20O4/c1-9(16)6-7-12-10(2)14(18)13(19-11(3)17)8-15(12,4)5/h6-7,13H,8H2,1-5H3/b7-6+
InChIKeyBATPQHLSSCDHFO-VOTSOKGWSA-N
XLogP2.38
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,5,5-trimethyl-2-oxo-4-[(E)-3-oxobut-1-enyl]cyclohex-3-en-1-yl] acetate?
The IUPAC name of [3,5,5-trimethyl-2-oxo-4-[(E)-3-oxobut-1-enyl]cyclohex-3-en-1-yl] acetate (CID 143492815) is [3,5,5-trimethyl-2-oxo-4-[(E)-3-oxobut-1-enyl]cyclohex-3-en-1-yl] acetate.
What is the SMILES notation for [3,5,5-trimethyl-2-oxo-4-[(E)-3-oxobut-1-enyl]cyclohex-3-en-1-yl] acetate?
The canonical SMILES for [3,5,5-trimethyl-2-oxo-4-[(E)-3-oxobut-1-enyl]cyclohex-3-en-1-yl] acetate is CC(=O)/C=C/C1=C(C)C(=O)C(OC(C)=O)CC1(C)C.
What is the InChIKey of [3,5,5-trimethyl-2-oxo-4-[(E)-3-oxobut-1-enyl]cyclohex-3-en-1-yl] acetate?
The InChIKey is BATPQHLSSCDHFO-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H20O4/c1-9(16)6-7-12-10(2)14(18)13(19-11(3)17)8-15(12,4)5/h6-7,13H,8H2,1-5H3/b7-6+.
What are the key properties of [3,5,5-trimethyl-2-oxo-4-[(E)-3-oxobut-1-enyl]cyclohex-3-en-1-yl] acetate?
[3,5,5-trimethyl-2-oxo-4-[(E)-3-oxobut-1-enyl]cyclohex-3-en-1-yl] acetate has a molecular weight of 264.32 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5,5-trimethyl-2-oxo-4-[(E)-3-oxobut-1-enyl]cyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 143492815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).