4-(2-hydroxy-3-methoxypropyl)-2,3-dihydrochromene-4-carboxylic acid

C14H18O5 — CID 79428487

IUPAC4-(2-hydroxy-3-methoxypropyl)-2,3-dihydrochromene-4-carboxylic acid
SMILESCOCC(O)CC1(C(=O)O)CCOc2ccccc21
InChIInChI=1S/C14H18O5/c1-18-9-10(15)8-14(13(16)17)6-7-19-12-5-3-2-4-11(12)14/h2-5,10,15H,6-9H2,1H3,(H,16,17)
InChIKeyZENCJLGMMLGAGL-UHFFFAOYSA-N
MW266.29 g/mol
LogP1.19
Rot. Bonds5

About 4-(2-hydroxy-3-methoxypropyl)-2,3-dihydrochromene-4-carboxylic acid

4-(2-hydroxy-3-methoxypropyl)-2,3-dihydrochromene-4-carboxylic acid (PubChem CID 79428487) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is 4-(2-hydroxy-3-methoxypropyl)-2,3-dihydrochromene-4-carboxylic acid.

Molecular Properties

Compound Name4-(2-hydroxy-3-methoxypropyl)-2,3-dihydrochromene-4-carboxylic acid
PubChem CID79428487
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name4-(2-hydroxy-3-methoxypropyl)-2,3-dihydrochromene-4-carboxylic acid
SMILESCOCC(O)CC1(C(=O)O)CCOc2ccccc21
InChIInChI=1S/C14H18O5/c1-18-9-10(15)8-14(13(16)17)6-7-19-12-5-3-2-4-11(12)14/h2-5,10,15H,6-9H2,1H3,(H,16,17)
InChIKeyZENCJLGMMLGAGL-UHFFFAOYSA-N
XLogP1.19
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxy-3-methoxypropyl)-2,3-dihydrochromene-4-carboxylic acid?
The IUPAC name of 4-(2-hydroxy-3-methoxypropyl)-2,3-dihydrochromene-4-carboxylic acid (CID 79428487) is 4-(2-hydroxy-3-methoxypropyl)-2,3-dihydrochromene-4-carboxylic acid.
What is the SMILES notation for 4-(2-hydroxy-3-methoxypropyl)-2,3-dihydrochromene-4-carboxylic acid?
The canonical SMILES for 4-(2-hydroxy-3-methoxypropyl)-2,3-dihydrochromene-4-carboxylic acid is COCC(O)CC1(C(=O)O)CCOc2ccccc21.
What is the InChIKey of 4-(2-hydroxy-3-methoxypropyl)-2,3-dihydrochromene-4-carboxylic acid?
The InChIKey is ZENCJLGMMLGAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c1-18-9-10(15)8-14(13(16)17)6-7-19-12-5-3-2-4-11(12)14/h2-5,10,15H,6-9H2,1H3,(H,16,17).
What are the key properties of 4-(2-hydroxy-3-methoxypropyl)-2,3-dihydrochromene-4-carboxylic acid?
4-(2-hydroxy-3-methoxypropyl)-2,3-dihydrochromene-4-carboxylic acid has a molecular weight of 266.29 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxy-3-methoxypropyl)-2,3-dihydrochromene-4-carboxylic acid is sourced from PubChem (CID 79428487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).