8-prop-2-ynyl-3,4-dihydro-2H-chromene-6-carboxylic acid

C13H12O3 — CID 22716850

IUPAC8-prop-2-ynyl-3,4-dihydro-2H-chromene-6-carboxylic acid
SMILESC#CCc1cc(C(=O)O)cc2c1OCCC2
InChIInChI=1S/C13H12O3/c1-2-4-9-7-11(13(14)15)8-10-5-3-6-16-12(9)10/h1,7-8H,3-6H2,(H,14,15)
InChIKeyJHLUUCHQWOJHKC-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.89
Rot. Bonds2

About 8-prop-2-ynyl-3,4-dihydro-2H-chromene-6-carboxylic acid

8-prop-2-ynyl-3,4-dihydro-2H-chromene-6-carboxylic acid (PubChem CID 22716850) has the molecular formula C13H12O3 and a molecular weight of 216.24 g/mol. Its IUPAC name is 8-prop-2-ynyl-3,4-dihydro-2H-chromene-6-carboxylic acid.

Molecular Properties

Compound Name8-prop-2-ynyl-3,4-dihydro-2H-chromene-6-carboxylic acid
PubChem CID22716850
Molecular FormulaC13H12O3
Molecular Weight216.24 g/mol
Exact Mass216.08
IUPAC Name8-prop-2-ynyl-3,4-dihydro-2H-chromene-6-carboxylic acid
SMILESC#CCc1cc(C(=O)O)cc2c1OCCC2
InChIInChI=1S/C13H12O3/c1-2-4-9-7-11(13(14)15)8-10-5-3-6-16-12(9)10/h1,7-8H,3-6H2,(H,14,15)
InChIKeyJHLUUCHQWOJHKC-UHFFFAOYSA-N
XLogP1.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 8-prop-2-ynyl-3,4-dihydro-2H-chromene-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-prop-2-ynyl-3,4-dihydro-2H-chromene-6-carboxylic acid?
The IUPAC name of 8-prop-2-ynyl-3,4-dihydro-2H-chromene-6-carboxylic acid (CID 22716850) is 8-prop-2-ynyl-3,4-dihydro-2H-chromene-6-carboxylic acid.
What is the SMILES notation for 8-prop-2-ynyl-3,4-dihydro-2H-chromene-6-carboxylic acid?
The canonical SMILES for 8-prop-2-ynyl-3,4-dihydro-2H-chromene-6-carboxylic acid is C#CCc1cc(C(=O)O)cc2c1OCCC2.
What is the InChIKey of 8-prop-2-ynyl-3,4-dihydro-2H-chromene-6-carboxylic acid?
The InChIKey is JHLUUCHQWOJHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3/c1-2-4-9-7-11(13(14)15)8-10-5-3-6-16-12(9)10/h1,7-8H,3-6H2,(H,14,15).
What are the key properties of 8-prop-2-ynyl-3,4-dihydro-2H-chromene-6-carboxylic acid?
8-prop-2-ynyl-3,4-dihydro-2H-chromene-6-carboxylic acid has a molecular weight of 216.24 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-prop-2-ynyl-3,4-dihydro-2H-chromene-6-carboxylic acid is sourced from PubChem (CID 22716850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).