(1S)-3-methylidene-4-oxocyclopentane-1-carboxylic acid

C7H8O3 — CID 59730633

IUPAC(1S)-3-methylidene-4-oxocyclopentane-1-carboxylic acid
SMILESC=C1C[C@H](C(=O)O)CC1=O
InChIInChI=1S/C7H8O3/c1-4-2-5(7(9)10)3-6(4)8/h5H,1-3H2,(H,9,10)/t5-/m0/s1
InChIKeyNKTFFPGLIDNMPI-YFKPBYRVSA-N
MW140.14 g/mol
LogP0.61
Rot. Bonds1

About (1S)-3-methylidene-4-oxocyclopentane-1-carboxylic acid

(1S)-3-methylidene-4-oxocyclopentane-1-carboxylic acid (PubChem CID 59730633) has the molecular formula C7H8O3 and a molecular weight of 140.14 g/mol. Its IUPAC name is (1S)-3-methylidene-4-oxocyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-3-methylidene-4-oxocyclopentane-1-carboxylic acid
PubChem CID59730633
Molecular FormulaC7H8O3
Molecular Weight140.14 g/mol
Exact Mass140.05
IUPAC Name(1S)-3-methylidene-4-oxocyclopentane-1-carboxylic acid
SMILESC=C1C[C@H](C(=O)O)CC1=O
InChIInChI=1S/C7H8O3/c1-4-2-5(7(9)10)3-6(4)8/h5H,1-3H2,(H,9,10)/t5-/m0/s1
InChIKeyNKTFFPGLIDNMPI-YFKPBYRVSA-N
XLogP0.61
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 50.61
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)-3-methylidene-4-oxocyclopentane-1-carboxylic acid?
The IUPAC name of (1S)-3-methylidene-4-oxocyclopentane-1-carboxylic acid (CID 59730633) is (1S)-3-methylidene-4-oxocyclopentane-1-carboxylic acid.
What is the SMILES notation for (1S)-3-methylidene-4-oxocyclopentane-1-carboxylic acid?
The canonical SMILES for (1S)-3-methylidene-4-oxocyclopentane-1-carboxylic acid is C=C1C[C@H](C(=O)O)CC1=O.
What is the InChIKey of (1S)-3-methylidene-4-oxocyclopentane-1-carboxylic acid?
The InChIKey is NKTFFPGLIDNMPI-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H8O3/c1-4-2-5(7(9)10)3-6(4)8/h5H,1-3H2,(H,9,10)/t5-/m0/s1.
What are the key properties of (1S)-3-methylidene-4-oxocyclopentane-1-carboxylic acid?
(1S)-3-methylidene-4-oxocyclopentane-1-carboxylic acid has a molecular weight of 140.14 g/mol, XLogP of 0.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-methylidene-4-oxocyclopentane-1-carboxylic acid is sourced from PubChem (CID 59730633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).