3-(2-hydroxypropyl)-2,4-dihydrochromene-3-carboxylic acid

C13H16O4 — CID 79429351

IUPAC3-(2-hydroxypropyl)-2,4-dihydrochromene-3-carboxylic acid
SMILESCC(O)CC1(C(=O)O)COc2ccccc2C1
InChIInChI=1S/C13H16O4/c1-9(14)6-13(12(15)16)7-10-4-2-3-5-11(10)17-8-13/h2-5,9,14H,6-8H2,1H3,(H,15,16)
InChIKeyHEYGXZXGDLABRD-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.46
Rot. Bonds3

About 3-(2-hydroxypropyl)-2,4-dihydrochromene-3-carboxylic acid

3-(2-hydroxypropyl)-2,4-dihydrochromene-3-carboxylic acid (PubChem CID 79429351) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-(2-hydroxypropyl)-2,4-dihydrochromene-3-carboxylic acid.

Molecular Properties

Compound Name3-(2-hydroxypropyl)-2,4-dihydrochromene-3-carboxylic acid
PubChem CID79429351
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name3-(2-hydroxypropyl)-2,4-dihydrochromene-3-carboxylic acid
SMILESCC(O)CC1(C(=O)O)COc2ccccc2C1
InChIInChI=1S/C13H16O4/c1-9(14)6-13(12(15)16)7-10-4-2-3-5-11(10)17-8-13/h2-5,9,14H,6-8H2,1H3,(H,15,16)
InChIKeyHEYGXZXGDLABRD-UHFFFAOYSA-N
XLogP1.46
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxypropyl)-2,4-dihydrochromene-3-carboxylic acid?
The IUPAC name of 3-(2-hydroxypropyl)-2,4-dihydrochromene-3-carboxylic acid (CID 79429351) is 3-(2-hydroxypropyl)-2,4-dihydrochromene-3-carboxylic acid.
What is the SMILES notation for 3-(2-hydroxypropyl)-2,4-dihydrochromene-3-carboxylic acid?
The canonical SMILES for 3-(2-hydroxypropyl)-2,4-dihydrochromene-3-carboxylic acid is CC(O)CC1(C(=O)O)COc2ccccc2C1.
What is the InChIKey of 3-(2-hydroxypropyl)-2,4-dihydrochromene-3-carboxylic acid?
The InChIKey is HEYGXZXGDLABRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-9(14)6-13(12(15)16)7-10-4-2-3-5-11(10)17-8-13/h2-5,9,14H,6-8H2,1H3,(H,15,16).
What are the key properties of 3-(2-hydroxypropyl)-2,4-dihydrochromene-3-carboxylic acid?
3-(2-hydroxypropyl)-2,4-dihydrochromene-3-carboxylic acid has a molecular weight of 236.27 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxypropyl)-2,4-dihydrochromene-3-carboxylic acid is sourced from PubChem (CID 79429351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).