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

C20H30O3 — CID 10567585

IUPAC[(E)-1-[2,2,4-trimethyl-3-(2-oxobut-3-enyl)cyclohex-3-en-1-yl]pent-1-en-3-yl] acetate
SMILESC=CC(=O)CC1=C(C)CCC(/C=C/C(CC)OC(C)=O)C1(C)C
InChIInChI=1S/C20H30O3/c1-7-17(22)13-19-14(3)9-10-16(20(19,5)6)11-12-18(8-2)23-15(4)21/h7,11-12,16,18H,1,8-10,13H2,2-6H3/b12-11+
InChIKeySKWGGWOEQQQBAN-VAWYXSNFSA-N
MW318.46 g/mol
LogP4.78
Rot. Bonds7

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

[(E)-1-[2,2,4-trimethyl-3-(2-oxobut-3-enyl)cyclohex-3-en-1-yl]pent-1-en-3-yl] acetate (PubChem CID 10567585) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is [(E)-1-[2,2,4-trimethyl-3-(2-oxobut-3-enyl)cyclohex-3-en-1-yl]pent-1-en-3-yl] acetate.

Molecular Properties

Compound Name[(E)-1-[2,2,4-trimethyl-3-(2-oxobut-3-enyl)cyclohex-3-en-1-yl]pent-1-en-3-yl] acetate
PubChem CID10567585
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name[(E)-1-[2,2,4-trimethyl-3-(2-oxobut-3-enyl)cyclohex-3-en-1-yl]pent-1-en-3-yl] acetate
SMILESC=CC(=O)CC1=C(C)CCC(/C=C/C(CC)OC(C)=O)C1(C)C
InChIInChI=1S/C20H30O3/c1-7-17(22)13-19-14(3)9-10-16(20(19,5)6)11-12-18(8-2)23-15(4)21/h7,11-12,16,18H,1,8-10,13H2,2-6H3/b12-11+
InChIKeySKWGGWOEQQQBAN-VAWYXSNFSA-N
XLogP4.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-pent-1-en-3-yl] acetate
CID 92859949
[(E,3S)-hept-4-en-6-yn-3-yl] acetate
CID 11499246
2-[5-[(Z)-5-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-2,6,6-trimethylcyclohexen-1-yl]ethyl acetate
CID 10645167
[(3E,7E)-9-hydroxy-7-methyl-1-(2,6,6-trimethyl-5-oxocyclohexen-1-yl)nona-3,7-dien-2-yl] acetate
CID 10926116
[(E)-1-(4-methylphenyl)sulfonylpent-1-en-3-yl] acetate
CID 14245590
[(2R)-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl] acetate
CID 71553169
1-prop-2-enoxypropyl acetate
CID 142726831
ethyl (2R)-2-acetyloxy-5-oxohept-6-enoate
CID 91226488
[(4S,6E,10R)-10-hydroxy-2,6,10-trimethyl-8-oxododeca-2,6,11-trien-4-yl] acetate
CID 162896612
3-acetyloxypent-4-enyl acetate
CID 12815001
butan-2-yl acetate;prop-2-enoic acid
CID 167635036
[1-oxo-3-(2-oxocyclopentyl)propan-2-yl] acetate
CID 89188542

Frequently Asked Questions

What is the IUPAC name of [(E)-1-[2,2,4-trimethyl-3-(2-oxobut-3-enyl)cyclohex-3-en-1-yl]pent-1-en-3-yl] acetate?
The IUPAC name of [(E)-1-[2,2,4-trimethyl-3-(2-oxobut-3-enyl)cyclohex-3-en-1-yl]pent-1-en-3-yl] acetate (CID 10567585) is [(E)-1-[2,2,4-trimethyl-3-(2-oxobut-3-enyl)cyclohex-3-en-1-yl]pent-1-en-3-yl] acetate.
What is the SMILES notation for [(E)-1-[2,2,4-trimethyl-3-(2-oxobut-3-enyl)cyclohex-3-en-1-yl]pent-1-en-3-yl] acetate?
The canonical SMILES for [(E)-1-[2,2,4-trimethyl-3-(2-oxobut-3-enyl)cyclohex-3-en-1-yl]pent-1-en-3-yl] acetate is C=CC(=O)CC1=C(C)CCC(/C=C/C(CC)OC(C)=O)C1(C)C.
What is the InChIKey of [(E)-1-[2,2,4-trimethyl-3-(2-oxobut-3-enyl)cyclohex-3-en-1-yl]pent-1-en-3-yl] acetate?
The InChIKey is SKWGGWOEQQQBAN-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H30O3/c1-7-17(22)13-19-14(3)9-10-16(20(19,5)6)11-12-18(8-2)23-15(4)21/h7,11-12,16,18H,1,8-10,13H2,2-6H3/b12-11+.
What are the key properties of [(E)-1-[2,2,4-trimethyl-3-(2-oxobut-3-enyl)cyclohex-3-en-1-yl]pent-1-en-3-yl] acetate?
[(E)-1-[2,2,4-trimethyl-3-(2-oxobut-3-enyl)cyclohex-3-en-1-yl]pent-1-en-3-yl] acetate has a molecular weight of 318.46 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[2,2,4-trimethyl-3-(2-oxobut-3-enyl)cyclohex-3-en-1-yl]pent-1-en-3-yl] acetate is sourced from PubChem (CID 10567585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).