2-(oxolan-2-ylidene)-2-phenylacetic acid

C12H12O3 — CID 131887828

IUPAC2-(oxolan-2-ylidene)-2-phenylacetic acid
SMILESO=C(O)C(=C1CCCO1)c1ccccc1
InChIInChI=1S/C12H12O3/c13-12(14)11(10-7-4-8-15-10)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,13,14)
InChIKeyKVTPBIKTWZUYML-UHFFFAOYSA-N
MW204.23 g/mol
LogP2.29
Rot. Bonds2

About 2-(oxolan-2-ylidene)-2-phenylacetic acid

2-(oxolan-2-ylidene)-2-phenylacetic acid (PubChem CID 131887828) has the molecular formula C12H12O3 and a molecular weight of 204.23 g/mol. Its IUPAC name is 2-(oxolan-2-ylidene)-2-phenylacetic acid.

Molecular Properties

Compound Name2-(oxolan-2-ylidene)-2-phenylacetic acid
PubChem CID131887828
Molecular FormulaC12H12O3
Molecular Weight204.23 g/mol
Exact Mass204.08
IUPAC Name2-(oxolan-2-ylidene)-2-phenylacetic acid
SMILESO=C(O)C(=C1CCCO1)c1ccccc1
InChIInChI=1S/C12H12O3/c13-12(14)11(10-7-4-8-15-10)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,13,14)
InChIKeyKVTPBIKTWZUYML-UHFFFAOYSA-N
XLogP2.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 52.29
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

benzoic acid;oxane
CID 158907979
benzoic acid;titanium;trihydrofluoride
CID 173018170
1,2-diphenylethane-1,2-dione;hydrofluoride
CID 158476796
CID 11129167
CID 11129167
trisodium;benzoic acid;bismuthane;hydride
CID 174378350
benzoic acid;zirconium
CID 173089080
CID 87090637
CID 87090637
CID 87293530
CID 87293530
benzoic acid;trihydrate
CID 157398339
benzoic acid;chromium
CID 139063467
disodium;diphenylmethanone
CID 19380838
cyclodecapentaenecarboxylic acid;methane
CID 162272407

Frequently Asked Questions

What is the IUPAC name of 2-(oxolan-2-ylidene)-2-phenylacetic acid?
The IUPAC name of 2-(oxolan-2-ylidene)-2-phenylacetic acid (CID 131887828) is 2-(oxolan-2-ylidene)-2-phenylacetic acid.
What is the SMILES notation for 2-(oxolan-2-ylidene)-2-phenylacetic acid?
The canonical SMILES for 2-(oxolan-2-ylidene)-2-phenylacetic acid is O=C(O)C(=C1CCCO1)c1ccccc1.
What is the InChIKey of 2-(oxolan-2-ylidene)-2-phenylacetic acid?
The InChIKey is KVTPBIKTWZUYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c13-12(14)11(10-7-4-8-15-10)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,13,14).
What are the key properties of 2-(oxolan-2-ylidene)-2-phenylacetic acid?
2-(oxolan-2-ylidene)-2-phenylacetic acid has a molecular weight of 204.23 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxolan-2-ylidene)-2-phenylacetic acid is sourced from PubChem (CID 131887828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).