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

C14H18O4 — CID 79429529

IUPAC4-(2-hydroxybutyl)-2,3-dihydrochromene-4-carboxylic acid
SMILESCCC(O)CC1(C(=O)O)CCOc2ccccc21
InChIInChI=1S/C14H18O4/c1-2-10(15)9-14(13(16)17)7-8-18-12-6-4-3-5-11(12)14/h3-6,10,15H,2,7-9H2,1H3,(H,16,17)
InChIKeyGFSRQMCYDYKFMA-UHFFFAOYSA-N
MW250.29 g/mol
LogP1.95
Rot. Bonds4

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

4-(2-hydroxybutyl)-2,3-dihydrochromene-4-carboxylic acid (PubChem CID 79429529) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 4-(2-hydroxybutyl)-2,3-dihydrochromene-4-carboxylic acid.

Molecular Properties

Compound Name4-(2-hydroxybutyl)-2,3-dihydrochromene-4-carboxylic acid
PubChem CID79429529
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name4-(2-hydroxybutyl)-2,3-dihydrochromene-4-carboxylic acid
SMILESCCC(O)CC1(C(=O)O)CCOc2ccccc21
InChIInChI=1S/C14H18O4/c1-2-10(15)9-14(13(16)17)7-8-18-12-6-4-3-5-11(12)14/h3-6,10,15H,2,7-9H2,1H3,(H,16,17)
InChIKeyGFSRQMCYDYKFMA-UHFFFAOYSA-N
XLogP1.95
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-hydroxy-3-methoxypropyl)-2,3-dihydrochromene-4-carboxylic acid
CID 79428487
4-(3-methylbutyl)-2,3-dihydrochromene-4-carboxylic acid
CID 65408891
4-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydrochromene-4-carboxylic acid
CID 65406590
4-[(4-iodophenyl)methyl]-2,3-dihydrochromene-4-carboxylic acid
CID 65491381
4-[(3-fluorophenyl)methyl]-2,3-dihydrochromene-4-carboxylic acid
CID 65409083
4-propan-2-yl-2,3-dihydrochromene-4-carboxylic acid
CID 79428676
4-(2-morpholin-4-ylethyl)-2,3-dihydrochromene-4-carboxylic acid
CID 79423243
4-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3-dihydrochromene-4-carboxylic acid
CID 65408707
4-hept-6-enyl-2,3-dihydrochromene-4-carboxylic acid
CID 107010601
(4R)-4-(dimethylamino)-2,3-dihydrochromene-4-carboxylic acid
CID 51887898
1-[4-(aminomethyl)-2,3-dihydrochromen-4-yl]propan-1-ol
CID 79138768
2-[(4S)-4-hydroxy-2,3-dihydrochromen-4-yl]acetic acid
CID 94425211

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxybutyl)-2,3-dihydrochromene-4-carboxylic acid?
The IUPAC name of 4-(2-hydroxybutyl)-2,3-dihydrochromene-4-carboxylic acid (CID 79429529) is 4-(2-hydroxybutyl)-2,3-dihydrochromene-4-carboxylic acid.
What is the SMILES notation for 4-(2-hydroxybutyl)-2,3-dihydrochromene-4-carboxylic acid?
The canonical SMILES for 4-(2-hydroxybutyl)-2,3-dihydrochromene-4-carboxylic acid is CCC(O)CC1(C(=O)O)CCOc2ccccc21.
What is the InChIKey of 4-(2-hydroxybutyl)-2,3-dihydrochromene-4-carboxylic acid?
The InChIKey is GFSRQMCYDYKFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-2-10(15)9-14(13(16)17)7-8-18-12-6-4-3-5-11(12)14/h3-6,10,15H,2,7-9H2,1H3,(H,16,17).
What are the key properties of 4-(2-hydroxybutyl)-2,3-dihydrochromene-4-carboxylic acid?
4-(2-hydroxybutyl)-2,3-dihydrochromene-4-carboxylic acid has a molecular weight of 250.29 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxybutyl)-2,3-dihydrochromene-4-carboxylic acid is sourced from PubChem (CID 79429529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).