(1S)-3-methyl-5-methylidene-4-oxo-2-propan-2-ylcyclopent-2-ene-1-carboxylic acid

C11H14O3 — CID 163113844

IUPAC(1S)-3-methyl-5-methylidene-4-oxo-2-propan-2-ylcyclopent-2-ene-1-carboxylic acid
SMILESC=C1C(=O)C(C)=C(C(C)C)[C@@H]1C(=O)O
InChIInChI=1S/C11H14O3/c1-5(2)8-6(3)10(12)7(4)9(8)11(13)14/h5,9H,4H2,1-3H3,(H,13,14)/t9-/m1/s1
InChIKeyTZYRKABFSHPLIU-SECBINFHSA-N
MW194.23 g/mol
LogP1.80
Rot. Bonds2

About (1S)-3-methyl-5-methylidene-4-oxo-2-propan-2-ylcyclopent-2-ene-1-carboxylic acid

(1S)-3-methyl-5-methylidene-4-oxo-2-propan-2-ylcyclopent-2-ene-1-carboxylic acid (PubChem CID 163113844) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is (1S)-3-methyl-5-methylidene-4-oxo-2-propan-2-ylcyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-3-methyl-5-methylidene-4-oxo-2-propan-2-ylcyclopent-2-ene-1-carboxylic acid
PubChem CID163113844
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name(1S)-3-methyl-5-methylidene-4-oxo-2-propan-2-ylcyclopent-2-ene-1-carboxylic acid
SMILESC=C1C(=O)C(C)=C(C(C)C)[C@@H]1C(=O)O
InChIInChI=1S/C11H14O3/c1-5(2)8-6(3)10(12)7(4)9(8)11(13)14/h5,9H,4H2,1-3H3,(H,13,14)/t9-/m1/s1
InChIKeyTZYRKABFSHPLIU-SECBINFHSA-N
XLogP1.80
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.80
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

Sedanonic acid
CID 12367058
(1R)-2,2,4-trimethyl-5-oxocyclohex-3-ene-1-carboxylic acid
CID 15109115
2[1-Oxo-2cyclopenten-2-ylmethyl]-butanoic acid
CID 101412190
2,3-Dimethyl-4-oxo-2-cyclopentene-1-carboxylic acid
CID 129670889
Desepoxy-4,5-didehydromethylenomycin A
CID 102509096
(1S)-2-[(2S)-butan-2-yl]-3-methyl-5-methylidene-4-oxocyclopent-2-ene-1-carboxylic acid
CID 163111395
2-[(5-Oxocyclopenten-1-yl)methyl]butanoic acid
CID 163185098
2,2,3-Trimethyl-5-oxo-3-cyclopentene-1-acetic acid
CID 441234
3,4-Dimethyl-2-oxocyclopent-3-enylacetic acid
CID 578973
Methyl 2,3-dimethyl-5-methylidene-4-oxocyclopent-2-ene-1-carboxylate
CID 10103758
[(R)-2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl]acetic acid
CID 57339231
Tert-butyl 3-methyl-5-methylidene-4-oxo-2-propan-2-ylcyclopent-2-ene-1-carboxylate
CID 11807081

Frequently Asked Questions

What is the IUPAC name of (1S)-3-methyl-5-methylidene-4-oxo-2-propan-2-ylcyclopent-2-ene-1-carboxylic acid?
The IUPAC name of (1S)-3-methyl-5-methylidene-4-oxo-2-propan-2-ylcyclopent-2-ene-1-carboxylic acid (CID 163113844) is (1S)-3-methyl-5-methylidene-4-oxo-2-propan-2-ylcyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for (1S)-3-methyl-5-methylidene-4-oxo-2-propan-2-ylcyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for (1S)-3-methyl-5-methylidene-4-oxo-2-propan-2-ylcyclopent-2-ene-1-carboxylic acid is C=C1C(=O)C(C)=C(C(C)C)[C@@H]1C(=O)O.
What is the InChIKey of (1S)-3-methyl-5-methylidene-4-oxo-2-propan-2-ylcyclopent-2-ene-1-carboxylic acid?
The InChIKey is TZYRKABFSHPLIU-SECBINFHSA-N. The full InChI is InChI=1S/C11H14O3/c1-5(2)8-6(3)10(12)7(4)9(8)11(13)14/h5,9H,4H2,1-3H3,(H,13,14)/t9-/m1/s1.
What are the key properties of (1S)-3-methyl-5-methylidene-4-oxo-2-propan-2-ylcyclopent-2-ene-1-carboxylic acid?
(1S)-3-methyl-5-methylidene-4-oxo-2-propan-2-ylcyclopent-2-ene-1-carboxylic acid has a molecular weight of 194.23 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-methyl-5-methylidene-4-oxo-2-propan-2-ylcyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 163113844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).