(2E)-2-(2,3-dihydrochromen-4-ylidene)propanoic acid

C12H12O3 — CID 131557201

IUPAC(2E)-2-(2,3-dihydrochromen-4-ylidene)propanoic acid
SMILESC/C(C(=O)O)=C1/CCOc2ccccc21
InChIInChI=1S/C12H12O3/c1-8(12(13)14)9-6-7-15-11-5-3-2-4-10(9)11/h2-5H,6-7H2,1H3,(H,13,14)/b9-8+
InChIKeyVSQRHZLXIVQHGD-CMDGGOBGSA-N
MW204.23 g/mol
LogP2.33
Rot. Bonds1

About (2E)-2-(2,3-dihydrochromen-4-ylidene)propanoic acid

(2E)-2-(2,3-dihydrochromen-4-ylidene)propanoic acid (PubChem CID 131557201) has the molecular formula C12H12O3 and a molecular weight of 204.23 g/mol. Its IUPAC name is (2E)-2-(2,3-dihydrochromen-4-ylidene)propanoic acid.

Molecular Properties

Compound Name(2E)-2-(2,3-dihydrochromen-4-ylidene)propanoic acid
PubChem CID131557201
Molecular FormulaC12H12O3
Molecular Weight204.23 g/mol
Exact Mass204.08
IUPAC Name(2E)-2-(2,3-dihydrochromen-4-ylidene)propanoic acid
SMILESC/C(C(=O)O)=C1/CCOc2ccccc21
InChIInChI=1S/C12H12O3/c1-8(12(13)14)9-6-7-15-11-5-3-2-4-10(9)11/h2-5H,6-7H2,1H3,(H,13,14)/b9-8+
InChIKeyVSQRHZLXIVQHGD-CMDGGOBGSA-N
XLogP2.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 52.33
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 (2E)-2-(2,3-dihydrochromen-4-ylidene)propanoic acid?
The IUPAC name of (2E)-2-(2,3-dihydrochromen-4-ylidene)propanoic acid (CID 131557201) is (2E)-2-(2,3-dihydrochromen-4-ylidene)propanoic acid.
What is the SMILES notation for (2E)-2-(2,3-dihydrochromen-4-ylidene)propanoic acid?
The canonical SMILES for (2E)-2-(2,3-dihydrochromen-4-ylidene)propanoic acid is C/C(C(=O)O)=C1/CCOc2ccccc21.
What is the InChIKey of (2E)-2-(2,3-dihydrochromen-4-ylidene)propanoic acid?
The InChIKey is VSQRHZLXIVQHGD-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H12O3/c1-8(12(13)14)9-6-7-15-11-5-3-2-4-10(9)11/h2-5H,6-7H2,1H3,(H,13,14)/b9-8+.
What are the key properties of (2E)-2-(2,3-dihydrochromen-4-ylidene)propanoic acid?
(2E)-2-(2,3-dihydrochromen-4-ylidene)propanoic acid has a molecular weight of 204.23 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(2,3-dihydrochromen-4-ylidene)propanoic acid is sourced from PubChem (CID 131557201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).