4-(3,4-dihydro-2H-chromen-6-yl)-2,3-dimethyl-4-oxobutanoic acid

C15H18O4 — CID 103500042

IUPAC4-(3,4-dihydro-2H-chromen-6-yl)-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)c1ccc2c(c1)CCCO2
InChIInChI=1S/C15H18O4/c1-9(10(2)15(17)18)14(16)12-5-6-13-11(8-12)4-3-7-19-13/h5-6,8-10H,3-4,7H2,1-2H3,(H,17,18)
InChIKeyRRNFZOAAAOQRLL-UHFFFAOYSA-N
MW262.30 g/mol
LogP2.55
Rot. Bonds4

About 4-(3,4-dihydro-2H-chromen-6-yl)-2,3-dimethyl-4-oxobutanoic acid

4-(3,4-dihydro-2H-chromen-6-yl)-2,3-dimethyl-4-oxobutanoic acid (PubChem CID 103500042) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-chromen-6-yl)-2,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-chromen-6-yl)-2,3-dimethyl-4-oxobutanoic acid
PubChem CID103500042
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Name4-(3,4-dihydro-2H-chromen-6-yl)-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)c1ccc2c(c1)CCCO2
InChIInChI=1S/C15H18O4/c1-9(10(2)15(17)18)14(16)12-5-6-13-11(8-12)4-3-7-19-13/h5-6,8-10H,3-4,7H2,1-2H3,(H,17,18)
InChIKeyRRNFZOAAAOQRLL-UHFFFAOYSA-N
XLogP2.55
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(3,4-dihydro-2H-chromen-6-yl)-2,3-dimethyl-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-3-oxopropanoic acid
CID 116918231
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dimethyl-4-oxobutanoic acid
CID 79413998
2,2-dichloro-1-(3,4-dihydro-2H-chromen-6-yl)ethanone
CID 116827170
3-(3,4-dihydro-2H-chromen-6-yl)-2,2-dimethyl-3-oxopropanoic acid
CID 116918114
3-amino-1-(3,4-dihydro-2H-chromen-6-yl)-2-hydroxypropan-1-one
CID 116826629
1-(3,4-dihydro-2H-chromen-6-yl)-2-hydroxy-2-methylpropan-1-one
CID 116920405
2-amino-3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanoic acid
CID 116920551
N,N-diethyl-3,4-dihydro-2H-chromene-6-carboxamide
CID 110693371
2-amino-1-(3,4-dihydro-2H-chromen-6-yl)ethanone
CID 10352535
2,3,4,5-tetrahydro-1-benzoxepine-7-carboxamide
CID 118096760
1-(3,4-dihydro-2H-chromen-6-yl)pentan-1-one
CID 61027347
3,4-dihydro-2H-chromen-6-yl-(3-methylphenyl)methanone
CID 54908650

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-chromen-6-yl)-2,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-(3,4-dihydro-2H-chromen-6-yl)-2,3-dimethyl-4-oxobutanoic acid (CID 103500042) is 4-(3,4-dihydro-2H-chromen-6-yl)-2,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(3,4-dihydro-2H-chromen-6-yl)-2,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(3,4-dihydro-2H-chromen-6-yl)-2,3-dimethyl-4-oxobutanoic acid is CC(C(=O)O)C(C)C(=O)c1ccc2c(c1)CCCO2.
What is the InChIKey of 4-(3,4-dihydro-2H-chromen-6-yl)-2,3-dimethyl-4-oxobutanoic acid?
The InChIKey is RRNFZOAAAOQRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-9(10(2)15(17)18)14(16)12-5-6-13-11(8-12)4-3-7-19-13/h5-6,8-10H,3-4,7H2,1-2H3,(H,17,18).
What are the key properties of 4-(3,4-dihydro-2H-chromen-6-yl)-2,3-dimethyl-4-oxobutanoic acid?
4-(3,4-dihydro-2H-chromen-6-yl)-2,3-dimethyl-4-oxobutanoic acid has a molecular weight of 262.30 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-chromen-6-yl)-2,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 103500042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).