(1S)-2,3-dimethyl-5-methylidene-4-oxocyclopent-2-ene-1-carboxylic acid

C9H10O3 — CID 102509096

IUPAC(1S)-2,3-dimethyl-5-methylidene-4-oxocyclopent-2-ene-1-carboxylic acid
SMILESC=C1C(=O)C(C)=C(C)[C@@H]1C(=O)O
InChIInChI=1S/C9H10O3/c1-4-5(2)8(10)6(3)7(4)9(11)12/h7H,3H2,1-2H3,(H,11,12)/t7-/m0/s1
InChIKeyYVQOPMVVZGYOBC-ZETCQYMHSA-N
MW166.18 g/mol
LogP1.16
Rot. Bonds1

About (1S)-2,3-dimethyl-5-methylidene-4-oxocyclopent-2-ene-1-carboxylic acid

(1S)-2,3-dimethyl-5-methylidene-4-oxocyclopent-2-ene-1-carboxylic acid (PubChem CID 102509096) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is (1S)-2,3-dimethyl-5-methylidene-4-oxocyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-2,3-dimethyl-5-methylidene-4-oxocyclopent-2-ene-1-carboxylic acid
PubChem CID102509096
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name(1S)-2,3-dimethyl-5-methylidene-4-oxocyclopent-2-ene-1-carboxylic acid
SMILESC=C1C(=O)C(C)=C(C)[C@@H]1C(=O)O
InChIInChI=1S/C9H10O3/c1-4-5(2)8(10)6(3)7(4)9(11)12/h7H,3H2,1-2H3,(H,11,12)/t7-/m0/s1
InChIKeyYVQOPMVVZGYOBC-ZETCQYMHSA-N
XLogP1.16
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.16
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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Frequently Asked Questions

What is the IUPAC name of (1S)-2,3-dimethyl-5-methylidene-4-oxocyclopent-2-ene-1-carboxylic acid?
The IUPAC name of (1S)-2,3-dimethyl-5-methylidene-4-oxocyclopent-2-ene-1-carboxylic acid (CID 102509096) is (1S)-2,3-dimethyl-5-methylidene-4-oxocyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for (1S)-2,3-dimethyl-5-methylidene-4-oxocyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for (1S)-2,3-dimethyl-5-methylidene-4-oxocyclopent-2-ene-1-carboxylic acid is C=C1C(=O)C(C)=C(C)[C@@H]1C(=O)O.
What is the InChIKey of (1S)-2,3-dimethyl-5-methylidene-4-oxocyclopent-2-ene-1-carboxylic acid?
The InChIKey is YVQOPMVVZGYOBC-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H10O3/c1-4-5(2)8(10)6(3)7(4)9(11)12/h7H,3H2,1-2H3,(H,11,12)/t7-/m0/s1.
What are the key properties of (1S)-2,3-dimethyl-5-methylidene-4-oxocyclopent-2-ene-1-carboxylic acid?
(1S)-2,3-dimethyl-5-methylidene-4-oxocyclopent-2-ene-1-carboxylic acid has a molecular weight of 166.18 g/mol, XLogP of 1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,3-dimethyl-5-methylidene-4-oxocyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 102509096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).