3-[4-methyl-1-(2-methylpropanoyl)-5-oxocyclohex-3-en-1-yl]butanoic acid

C15H22O4 — CID 138989999

IUPAC3-[4-methyl-1-(2-methylpropanoyl)-5-oxocyclohex-3-en-1-yl]butanoic acid
SMILESCC1=CCC(C(=O)C(C)C)(C(C)CC(=O)O)CC1=O
InChIInChI=1S/C15H22O4/c1-9(2)14(19)15(11(4)7-13(17)18)6-5-10(3)12(16)8-15/h5,9,11H,6-8H2,1-4H3,(H,17,18)
InChIKeySXUCLMYZAREXCX-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.62
Rot. Bonds5

About 3-[4-methyl-1-(2-methylpropanoyl)-5-oxocyclohex-3-en-1-yl]butanoic acid

3-[4-methyl-1-(2-methylpropanoyl)-5-oxocyclohex-3-en-1-yl]butanoic acid (PubChem CID 138989999) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-[4-methyl-1-(2-methylpropanoyl)-5-oxocyclohex-3-en-1-yl]butanoic acid.

Molecular Properties

Compound Name3-[4-methyl-1-(2-methylpropanoyl)-5-oxocyclohex-3-en-1-yl]butanoic acid
PubChem CID138989999
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name3-[4-methyl-1-(2-methylpropanoyl)-5-oxocyclohex-3-en-1-yl]butanoic acid
SMILESCC1=CCC(C(=O)C(C)C)(C(C)CC(=O)O)CC1=O
InChIInChI=1S/C15H22O4/c1-9(2)14(19)15(11(4)7-13(17)18)6-5-10(3)12(16)8-15/h5,9,11H,6-8H2,1-4H3,(H,17,18)
InChIKeySXUCLMYZAREXCX-UHFFFAOYSA-N
XLogP2.62
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-1-(2-methylpropanoyl)-5-oxocyclohex-3-en-1-yl]butanoic acid?
The IUPAC name of 3-[4-methyl-1-(2-methylpropanoyl)-5-oxocyclohex-3-en-1-yl]butanoic acid (CID 138989999) is 3-[4-methyl-1-(2-methylpropanoyl)-5-oxocyclohex-3-en-1-yl]butanoic acid.
What is the SMILES notation for 3-[4-methyl-1-(2-methylpropanoyl)-5-oxocyclohex-3-en-1-yl]butanoic acid?
The canonical SMILES for 3-[4-methyl-1-(2-methylpropanoyl)-5-oxocyclohex-3-en-1-yl]butanoic acid is CC1=CCC(C(=O)C(C)C)(C(C)CC(=O)O)CC1=O.
What is the InChIKey of 3-[4-methyl-1-(2-methylpropanoyl)-5-oxocyclohex-3-en-1-yl]butanoic acid?
The InChIKey is SXUCLMYZAREXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-9(2)14(19)15(11(4)7-13(17)18)6-5-10(3)12(16)8-15/h5,9,11H,6-8H2,1-4H3,(H,17,18).
What are the key properties of 3-[4-methyl-1-(2-methylpropanoyl)-5-oxocyclohex-3-en-1-yl]butanoic acid?
3-[4-methyl-1-(2-methylpropanoyl)-5-oxocyclohex-3-en-1-yl]butanoic acid has a molecular weight of 266.34 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-1-(2-methylpropanoyl)-5-oxocyclohex-3-en-1-yl]butanoic acid is sourced from PubChem (CID 138989999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).