(3S)-3-[(1R,4S)-4-methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic acid

C15H24O4 — CID 51520268

IUPAC(3S)-3-[(1R,4S)-4-methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic acid
SMILESCC(C)C(=O)[C@]1([C@@H](C)CC(=O)O)CC[C@H](C)C(=O)C1
InChIInChI=1S/C15H24O4/c1-9(2)14(19)15(11(4)7-13(17)18)6-5-10(3)12(16)8-15/h9-11H,5-8H2,1-4H3,(H,17,18)/t10-,11-,15+/m0/s1
InChIKeyZIOCYJNRYIRTQD-ZIBATOQPSA-N
MW268.35 g/mol
LogP2.70
Rot. Bonds5

About (3S)-3-[(1R,4S)-4-methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic acid

(3S)-3-[(1R,4S)-4-methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic acid (PubChem CID 51520268) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (3S)-3-[(1R,4S)-4-methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[(1R,4S)-4-methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic acid
PubChem CID51520268
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(3S)-3-[(1R,4S)-4-methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic acid
SMILESCC(C)C(=O)[C@]1([C@@H](C)CC(=O)O)CC[C@H](C)C(=O)C1
InChIInChI=1S/C15H24O4/c1-9(2)14(19)15(11(4)7-13(17)18)6-5-10(3)12(16)8-15/h9-11H,5-8H2,1-4H3,(H,17,18)/t10-,11-,15+/m0/s1
InChIKeyZIOCYJNRYIRTQD-ZIBATOQPSA-N
XLogP2.70
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-3-[(1R,4S)-4-methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic acid with MolForge

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Related Compounds

3-[4-methyl-1-(2-methylpropanoyl)-5-oxocyclohex-3-en-1-yl]butanoic acid
CID 138989999
1-(1-cyclopropylcyclopropyl)-2-methylpropan-1-one
CID 171594237
(1S,4R,5S,8S)-4-hydroxy-1,8-dimethyl-4-propan-2-ylspiro[4.5]decane-3,9-dione
CID 10800820
3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]butanoic acid
CID 62553184
1-butan-2-yl-4-methylcyclohexane-1-carboxylic acid
CID 79424984
3,6-dimethyl-6-propan-2-yloxan-2-one
CID 140976692
2-[2-(1-aminoethyl)-2-bicyclo[3.1.0]hexanyl]acetic acid
CID 130526334
3-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)butanoic acid
CID 61071116
3-[[2-(4,4-dimethylcyclohexyl)acetyl]amino]butanoic acid
CID 120522699
4-methyl-1-pentan-2-ylcyclohexane-1-carboxylic acid
CID 107889004
3-(4,4-dimethyl-2-oxopiperidin-1-yl)butanoic acid
CID 112546718
2-(3-methylbutanoyl)cyclobutan-1-one
CID 58705335

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R,4S)-4-methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic acid?
The IUPAC name of (3S)-3-[(1R,4S)-4-methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic acid (CID 51520268) is (3S)-3-[(1R,4S)-4-methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic acid.
What is the SMILES notation for (3S)-3-[(1R,4S)-4-methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic acid?
The canonical SMILES for (3S)-3-[(1R,4S)-4-methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic acid is CC(C)C(=O)[C@]1([C@@H](C)CC(=O)O)CC[C@H](C)C(=O)C1.
What is the InChIKey of (3S)-3-[(1R,4S)-4-methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic acid?
The InChIKey is ZIOCYJNRYIRTQD-ZIBATOQPSA-N. The full InChI is InChI=1S/C15H24O4/c1-9(2)14(19)15(11(4)7-13(17)18)6-5-10(3)12(16)8-15/h9-11H,5-8H2,1-4H3,(H,17,18)/t10-,11-,15+/m0/s1.
What are the key properties of (3S)-3-[(1R,4S)-4-methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic acid?
(3S)-3-[(1R,4S)-4-methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic acid has a molecular weight of 268.35 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R,4S)-4-methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic acid is sourced from PubChem (CID 51520268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).