[2,4,4-trimethyl-3-[(E)-4-oxopent-2-en-2-yl]cyclohex-2-en-1-yl] acetate

C16H24O3 — CID 5363924

IUPAC[2,4,4-trimethyl-3-[(E)-4-oxopent-2-en-2-yl]cyclohex-2-en-1-yl] acetate
SMILESCC(=O)/C=C(\C)C1=C(C)C(OC(C)=O)CCC1(C)C
InChIInChI=1S/C16H24O3/c1-10(9-11(2)17)15-12(3)14(19-13(4)18)7-8-16(15,5)6/h9,14H,7-8H2,1-6H3/b10-9+
InChIKeyBWVYKPMWVOVVNG-MDZDMXLPSA-N
MW264.36 g/mol
LogP3.59
Rot. Bonds3

About [2,4,4-trimethyl-3-[(E)-4-oxopent-2-en-2-yl]cyclohex-2-en-1-yl] acetate

[2,4,4-trimethyl-3-[(E)-4-oxopent-2-en-2-yl]cyclohex-2-en-1-yl] acetate (PubChem CID 5363924) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is [2,4,4-trimethyl-3-[(E)-4-oxopent-2-en-2-yl]cyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[2,4,4-trimethyl-3-[(E)-4-oxopent-2-en-2-yl]cyclohex-2-en-1-yl] acetate
PubChem CID5363924
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name[2,4,4-trimethyl-3-[(E)-4-oxopent-2-en-2-yl]cyclohex-2-en-1-yl] acetate
SMILESCC(=O)/C=C(\C)C1=C(C)C(OC(C)=O)CCC1(C)C
InChIInChI=1S/C16H24O3/c1-10(9-11(2)17)15-12(3)14(19-13(4)18)7-8-16(15,5)6/h9,14H,7-8H2,1-6H3/b10-9+
InChIKeyBWVYKPMWVOVVNG-MDZDMXLPSA-N
XLogP3.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2,4,4-trimethyl-3-[(E)-4-oxopent-2-en-2-yl]cyclohex-2-en-1-yl] acetate with MolForge

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Related Compounds

Methoprene
CID 5366546
S-Methoprene
CID 1711973
beta-Ionyl acetate
CID 90720
beta-Ionyl acetate, (E)-
CID 5797328
Juvenile Hormone II
CID 5459796
1-Penten-3-ol, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, 3-acetate
CID 6450542
[(2R)-2-[(2Z,6E)-3-(acetoxymethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]-5-oxo-2H-furan-3-yl]methyl acetate
CID 6479921
[(2R)-2-[(2E,6E)-3-(acetoxymethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]-5-oxo-2H-furan-3-yl]methyl acetate
CID 6479922
all-trans-9-(2-(1-Methoxyethyl)-5,5-dimethyl-1-cyclopenten-1-yl)-3,7-dimethyl-2,4,6,8-nonatetraenoic acid
CID 6437869
Ethyl retinoate
CID 6505370
Retinoic acid, 4-hydroxy-, methyl ester
CID 11174913
Hydroxypinacolone Retinoate
CID 25054592

Frequently Asked Questions

What is the IUPAC name of [2,4,4-trimethyl-3-[(E)-4-oxopent-2-en-2-yl]cyclohex-2-en-1-yl] acetate?
The IUPAC name of [2,4,4-trimethyl-3-[(E)-4-oxopent-2-en-2-yl]cyclohex-2-en-1-yl] acetate (CID 5363924) is [2,4,4-trimethyl-3-[(E)-4-oxopent-2-en-2-yl]cyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [2,4,4-trimethyl-3-[(E)-4-oxopent-2-en-2-yl]cyclohex-2-en-1-yl] acetate?
The canonical SMILES for [2,4,4-trimethyl-3-[(E)-4-oxopent-2-en-2-yl]cyclohex-2-en-1-yl] acetate is CC(=O)/C=C(\C)C1=C(C)C(OC(C)=O)CCC1(C)C.
What is the InChIKey of [2,4,4-trimethyl-3-[(E)-4-oxopent-2-en-2-yl]cyclohex-2-en-1-yl] acetate?
The InChIKey is BWVYKPMWVOVVNG-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H24O3/c1-10(9-11(2)17)15-12(3)14(19-13(4)18)7-8-16(15,5)6/h9,14H,7-8H2,1-6H3/b10-9+.
What are the key properties of [2,4,4-trimethyl-3-[(E)-4-oxopent-2-en-2-yl]cyclohex-2-en-1-yl] acetate?
[2,4,4-trimethyl-3-[(E)-4-oxopent-2-en-2-yl]cyclohex-2-en-1-yl] acetate has a molecular weight of 264.36 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4,4-trimethyl-3-[(E)-4-oxopent-2-en-2-yl]cyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 5363924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).