3-propyl-2H-chromene-2-carboxylic acid

C13H14O3 — CID 90834932

IUPAC3-propyl-2H-chromene-2-carboxylic acid
SMILESCCCC1=Cc2ccccc2OC1C(=O)O
InChIInChI=1S/C13H14O3/c1-2-5-10-8-9-6-3-4-7-11(9)16-12(10)13(14)15/h3-4,6-8,12H,2,5H2,1H3,(H,14,15)
InChIKeyRCEJUXBGYBUCNH-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.72
Rot. Bonds3

About 3-propyl-2H-chromene-2-carboxylic acid

3-propyl-2H-chromene-2-carboxylic acid (PubChem CID 90834932) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 3-propyl-2H-chromene-2-carboxylic acid.

Molecular Properties

Compound Name3-propyl-2H-chromene-2-carboxylic acid
PubChem CID90834932
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name3-propyl-2H-chromene-2-carboxylic acid
SMILESCCCC1=Cc2ccccc2OC1C(=O)O
InChIInChI=1S/C13H14O3/c1-2-5-10-8-9-6-3-4-7-11(9)16-12(10)13(14)15/h3-4,6-8,12H,2,5H2,1H3,(H,14,15)
InChIKeyRCEJUXBGYBUCNH-UHFFFAOYSA-N
XLogP2.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-propyl-2H-chromene-2-carboxylic acid?
The IUPAC name of 3-propyl-2H-chromene-2-carboxylic acid (CID 90834932) is 3-propyl-2H-chromene-2-carboxylic acid.
What is the SMILES notation for 3-propyl-2H-chromene-2-carboxylic acid?
The canonical SMILES for 3-propyl-2H-chromene-2-carboxylic acid is CCCC1=Cc2ccccc2OC1C(=O)O.
What is the InChIKey of 3-propyl-2H-chromene-2-carboxylic acid?
The InChIKey is RCEJUXBGYBUCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-2-5-10-8-9-6-3-4-7-11(9)16-12(10)13(14)15/h3-4,6-8,12H,2,5H2,1H3,(H,14,15).
What are the key properties of 3-propyl-2H-chromene-2-carboxylic acid?
3-propyl-2H-chromene-2-carboxylic acid has a molecular weight of 218.25 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-2H-chromene-2-carboxylic acid is sourced from PubChem (CID 90834932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).