3-[(1S,5S)-2-oxo-5-prop-1-en-2-ylcyclopentyl]prop-2-enoic acid

C11H14O3 — CID 11862527

IUPAC3-[(1S,5S)-2-oxo-5-prop-1-en-2-ylcyclopentyl]prop-2-enoic acid
SMILESC=C(C)[C@H]1CCC(=O)[C@H]1C=CC(=O)O
InChIInChI=1S/C11H14O3/c1-7(2)8-3-5-10(12)9(8)4-6-11(13)14/h4,6,8-9H,1,3,5H2,2H3,(H,13,14)/t8-,9+/m1/s1
InChIKeySIAUGAFJAVGGJI-BDAKNGLRSA-N
MW194.23 g/mol
LogP1.80
Rot. Bonds3

About 3-[(1S,5S)-2-oxo-5-prop-1-en-2-ylcyclopentyl]prop-2-enoic acid

3-[(1S,5S)-2-oxo-5-prop-1-en-2-ylcyclopentyl]prop-2-enoic acid (PubChem CID 11862527) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 3-[(1S,5S)-2-oxo-5-prop-1-en-2-ylcyclopentyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[(1S,5S)-2-oxo-5-prop-1-en-2-ylcyclopentyl]prop-2-enoic acid
PubChem CID11862527
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name3-[(1S,5S)-2-oxo-5-prop-1-en-2-ylcyclopentyl]prop-2-enoic acid
SMILESC=C(C)[C@H]1CCC(=O)[C@H]1C=CC(=O)O
InChIInChI=1S/C11H14O3/c1-7(2)8-3-5-10(12)9(8)4-6-11(13)14/h4,6,8-9H,1,3,5H2,2H3,(H,13,14)/t8-,9+/m1/s1
InChIKeySIAUGAFJAVGGJI-BDAKNGLRSA-N
XLogP1.80
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5S)-2-oxo-5-prop-1-en-2-ylcyclopentyl]prop-2-enoic acid?
The IUPAC name of 3-[(1S,5S)-2-oxo-5-prop-1-en-2-ylcyclopentyl]prop-2-enoic acid (CID 11862527) is 3-[(1S,5S)-2-oxo-5-prop-1-en-2-ylcyclopentyl]prop-2-enoic acid.
What is the SMILES notation for 3-[(1S,5S)-2-oxo-5-prop-1-en-2-ylcyclopentyl]prop-2-enoic acid?
The canonical SMILES for 3-[(1S,5S)-2-oxo-5-prop-1-en-2-ylcyclopentyl]prop-2-enoic acid is C=C(C)[C@H]1CCC(=O)[C@H]1C=CC(=O)O.
What is the InChIKey of 3-[(1S,5S)-2-oxo-5-prop-1-en-2-ylcyclopentyl]prop-2-enoic acid?
The InChIKey is SIAUGAFJAVGGJI-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H14O3/c1-7(2)8-3-5-10(12)9(8)4-6-11(13)14/h4,6,8-9H,1,3,5H2,2H3,(H,13,14)/t8-,9+/m1/s1.
What are the key properties of 3-[(1S,5S)-2-oxo-5-prop-1-en-2-ylcyclopentyl]prop-2-enoic acid?
3-[(1S,5S)-2-oxo-5-prop-1-en-2-ylcyclopentyl]prop-2-enoic acid has a molecular weight of 194.23 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,5S)-2-oxo-5-prop-1-en-2-ylcyclopentyl]prop-2-enoic acid is sourced from PubChem (CID 11862527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).