4-propan-2-yl-2,3-dihydrochromene-4-carboxylic acid

C13H16O3 — CID 79428676

IUPAC4-propan-2-yl-2,3-dihydrochromene-4-carboxylic acid
SMILESCC(C)C1(C(=O)O)CCOc2ccccc21
InChIInChI=1S/C13H16O3/c1-9(2)13(12(14)15)7-8-16-11-6-4-3-5-10(11)13/h3-6,9H,7-8H2,1-2H3,(H,14,15)
InChIKeyIQGYJPBZSYCVRM-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.45
Rot. Bonds2

About 4-propan-2-yl-2,3-dihydrochromene-4-carboxylic acid

4-propan-2-yl-2,3-dihydrochromene-4-carboxylic acid (PubChem CID 79428676) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 4-propan-2-yl-2,3-dihydrochromene-4-carboxylic acid.

Molecular Properties

Compound Name4-propan-2-yl-2,3-dihydrochromene-4-carboxylic acid
PubChem CID79428676
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name4-propan-2-yl-2,3-dihydrochromene-4-carboxylic acid
SMILESCC(C)C1(C(=O)O)CCOc2ccccc21
InChIInChI=1S/C13H16O3/c1-9(2)13(12(14)15)7-8-16-11-6-4-3-5-10(11)13/h3-6,9H,7-8H2,1-2H3,(H,14,15)
InChIKeyIQGYJPBZSYCVRM-UHFFFAOYSA-N
XLogP2.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4R)-4-(dimethylamino)-2,3-dihydrochromene-4-carboxylic acid
CID 51887898
4-(3-methylbutyl)-2,3-dihydrochromene-4-carboxylic acid
CID 65408891
4-propan-2-yl-2,3-dihydrochromen-4-amine
CID 126977471
4-(2-hydroxybutyl)-2,3-dihydrochromene-4-carboxylic acid
CID 79429529
4-(3,5-dimethylcyclohexyl)-2,3-dihydrochromene-4-carboxylic acid
CID 79423250
2-[(4S)-4-hydroxy-2,3-dihydrochromen-4-yl]acetic acid
CID 94425211
4-(2-hydroxy-3-methoxypropyl)-2,3-dihydrochromene-4-carboxylic acid
CID 79428487
4-[(4-iodophenyl)methyl]-2,3-dihydrochromene-4-carboxylic acid
CID 65491381
4-hydroxy-2,3-dihydrochromene-4-carboxamide
CID 62224010
4-(oxan-4-yl)-2,3-dihydrochromene-4-carboxylic acid
CID 79429724
1-[4-(aminomethyl)-2,3-dihydrochromen-4-yl]-3-methylbutan-1-ol
CID 79137627
4-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3-dihydrochromene-4-carboxylic acid
CID 65408707

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-2,3-dihydrochromene-4-carboxylic acid?
The IUPAC name of 4-propan-2-yl-2,3-dihydrochromene-4-carboxylic acid (CID 79428676) is 4-propan-2-yl-2,3-dihydrochromene-4-carboxylic acid.
What is the SMILES notation for 4-propan-2-yl-2,3-dihydrochromene-4-carboxylic acid?
The canonical SMILES for 4-propan-2-yl-2,3-dihydrochromene-4-carboxylic acid is CC(C)C1(C(=O)O)CCOc2ccccc21.
What is the InChIKey of 4-propan-2-yl-2,3-dihydrochromene-4-carboxylic acid?
The InChIKey is IQGYJPBZSYCVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-9(2)13(12(14)15)7-8-16-11-6-4-3-5-10(11)13/h3-6,9H,7-8H2,1-2H3,(H,14,15).
What are the key properties of 4-propan-2-yl-2,3-dihydrochromene-4-carboxylic acid?
4-propan-2-yl-2,3-dihydrochromene-4-carboxylic acid has a molecular weight of 220.27 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-2,3-dihydrochromene-4-carboxylic acid is sourced from PubChem (CID 79428676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).