(1S)-2-[(2S)-butan-2-yl]-3-methyl-5-methylidene-4-oxocyclopent-2-ene-1-carboxylic acid

C12H16O3 — CID 163111395

IUPAC(1S)-2-[(2S)-butan-2-yl]-3-methyl-5-methylidene-4-oxocyclopent-2-ene-1-carboxylic acid
SMILESC=C1C(=O)C(C)=C([C@@H](C)CC)[C@@H]1C(=O)O
InChIInChI=1S/C12H16O3/c1-5-6(2)9-7(3)11(13)8(4)10(9)12(14)15/h6,10H,4-5H2,1-3H3,(H,14,15)/t6-,10+/m0/s1
InChIKeyMZCVJQJMKGISLR-QUBYGPBYSA-N
MW208.26 g/mol
LogP2.19
Rot. Bonds3

About (1S)-2-[(2S)-butan-2-yl]-3-methyl-5-methylidene-4-oxocyclopent-2-ene-1-carboxylic acid

(1S)-2-[(2S)-butan-2-yl]-3-methyl-5-methylidene-4-oxocyclopent-2-ene-1-carboxylic acid (PubChem CID 163111395) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (1S)-2-[(2S)-butan-2-yl]-3-methyl-5-methylidene-4-oxocyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-2-[(2S)-butan-2-yl]-3-methyl-5-methylidene-4-oxocyclopent-2-ene-1-carboxylic acid
PubChem CID163111395
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(1S)-2-[(2S)-butan-2-yl]-3-methyl-5-methylidene-4-oxocyclopent-2-ene-1-carboxylic acid
SMILESC=C1C(=O)C(C)=C([C@@H](C)CC)[C@@H]1C(=O)O
InChIInChI=1S/C12H16O3/c1-5-6(2)9-7(3)11(13)8(4)10(9)12(14)15/h6,10H,4-5H2,1-3H3,(H,14,15)/t6-,10+/m0/s1
InChIKeyMZCVJQJMKGISLR-QUBYGPBYSA-N
XLogP2.19
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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12-Oxo-2,3-dinor-10,15-phytodienoic acid
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4-Oxo-5S-(2Z)-2-penten-1-yl-2-cyclopentene-1S-hexanoic acid
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Sedanonic acid
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Artanomalic Acid
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8-(4-Oxo-5-pent-2-enylcyclopent-2-en-1-yl)octanoic acid
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CID 16061103
5-[(1S,5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]pentanoic acid
CID 71613526
8-[(1S,5Z)-4-oxo-5-[(Z)-pent-2-enylidene]cyclopent-2-en-1-yl]octanoic acid
CID 76325288

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(2S)-butan-2-yl]-3-methyl-5-methylidene-4-oxocyclopent-2-ene-1-carboxylic acid?
The IUPAC name of (1S)-2-[(2S)-butan-2-yl]-3-methyl-5-methylidene-4-oxocyclopent-2-ene-1-carboxylic acid (CID 163111395) is (1S)-2-[(2S)-butan-2-yl]-3-methyl-5-methylidene-4-oxocyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for (1S)-2-[(2S)-butan-2-yl]-3-methyl-5-methylidene-4-oxocyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for (1S)-2-[(2S)-butan-2-yl]-3-methyl-5-methylidene-4-oxocyclopent-2-ene-1-carboxylic acid is C=C1C(=O)C(C)=C([C@@H](C)CC)[C@@H]1C(=O)O.
What is the InChIKey of (1S)-2-[(2S)-butan-2-yl]-3-methyl-5-methylidene-4-oxocyclopent-2-ene-1-carboxylic acid?
The InChIKey is MZCVJQJMKGISLR-QUBYGPBYSA-N. The full InChI is InChI=1S/C12H16O3/c1-5-6(2)9-7(3)11(13)8(4)10(9)12(14)15/h6,10H,4-5H2,1-3H3,(H,14,15)/t6-,10+/m0/s1.
What are the key properties of (1S)-2-[(2S)-butan-2-yl]-3-methyl-5-methylidene-4-oxocyclopent-2-ene-1-carboxylic acid?
(1S)-2-[(2S)-butan-2-yl]-3-methyl-5-methylidene-4-oxocyclopent-2-ene-1-carboxylic acid has a molecular weight of 208.26 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[(2S)-butan-2-yl]-3-methyl-5-methylidene-4-oxocyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 163111395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).