(4-methyl-2-oxocyclohex-3-en-1-yl) butanoate

C11H16O3 — CID 91535980

IUPAC(4-methyl-2-oxocyclohex-3-en-1-yl) butanoate
SMILESCCCC(=O)OC1CCC(C)=CC1=O
InChIInChI=1S/C11H16O3/c1-3-4-11(13)14-10-6-5-8(2)7-9(10)12/h7,10H,3-6H2,1-2H3
InChIKeyZJXLJAIIPXXATR-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.01
Rot. Bonds3

About (4-methyl-2-oxocyclohex-3-en-1-yl) butanoate

(4-methyl-2-oxocyclohex-3-en-1-yl) butanoate (PubChem CID 91535980) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (4-methyl-2-oxocyclohex-3-en-1-yl) butanoate.

Molecular Properties

Compound Name(4-methyl-2-oxocyclohex-3-en-1-yl) butanoate
PubChem CID91535980
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(4-methyl-2-oxocyclohex-3-en-1-yl) butanoate
SMILESCCCC(=O)OC1CCC(C)=CC1=O
InChIInChI=1S/C11H16O3/c1-3-4-11(13)14-10-6-5-8(2)7-9(10)12/h7,10H,3-6H2,1-2H3
InChIKeyZJXLJAIIPXXATR-UHFFFAOYSA-N
XLogP2.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 2-(cyclohexen-1-yl)-2-oxoacetate
CID 10442080
Ethyl 2-(3-oxocyclohexen-1-yl)acetate
CID 12372536
Ethyl-2-oxo-6-methyl-5-heptenoate
CID 11458088
Acetic acid 2-oxo-cyclohex-3-enyl ester
CID 11389500
[2-(Cyclohexen-1-yl)-2-oxoethyl] acetate
CID 12431603
Ethyl 3-(3-oxocyclohex-1-en-1-yl)propanoate
CID 13265460
Propan-2-yl 7-methyl-2-oxooct-6-enoate
CID 15522342
Ethyl 4-(3-oxocyclohexen-1-yl)butanoate
CID 85796408
Ethyl 8-methyl-2-oxonon-7-enoate
CID 85879888
Ethyl 7-methyl-2-oxooct-6-enoate
CID 85879890
1-(3,4-dihydro-2H-pyran-6-yl)-2-methylidenehexan-1-one
CID 85991139
Ethyl 3-ethyl-2-oxo-3-pentenoate
CID 86179398

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-oxocyclohex-3-en-1-yl) butanoate?
The IUPAC name of (4-methyl-2-oxocyclohex-3-en-1-yl) butanoate (CID 91535980) is (4-methyl-2-oxocyclohex-3-en-1-yl) butanoate.
What is the SMILES notation for (4-methyl-2-oxocyclohex-3-en-1-yl) butanoate?
The canonical SMILES for (4-methyl-2-oxocyclohex-3-en-1-yl) butanoate is CCCC(=O)OC1CCC(C)=CC1=O.
What is the InChIKey of (4-methyl-2-oxocyclohex-3-en-1-yl) butanoate?
The InChIKey is ZJXLJAIIPXXATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-3-4-11(13)14-10-6-5-8(2)7-9(10)12/h7,10H,3-6H2,1-2H3.
What are the key properties of (4-methyl-2-oxocyclohex-3-en-1-yl) butanoate?
(4-methyl-2-oxocyclohex-3-en-1-yl) butanoate has a molecular weight of 196.25 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-oxocyclohex-3-en-1-yl) butanoate is sourced from PubChem (CID 91535980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).