4-(3,4-dihydro-2H-chromen-4-yl)-3-methylbutanoic acid

C14H18O3 — CID 104772492

IUPAC4-(3,4-dihydro-2H-chromen-4-yl)-3-methylbutanoic acid
SMILESCC(CC(=O)O)CC1CCOc2ccccc21
InChIInChI=1S/C14H18O3/c1-10(9-14(15)16)8-11-6-7-17-13-5-3-2-4-12(11)13/h2-5,10-11H,6-9H2,1H3,(H,15,16)
InChIKeyIFFFVSSGLPIGQJ-UHFFFAOYSA-N
MW234.29 g/mol
LogP3.05
Rot. Bonds4

About 4-(3,4-dihydro-2H-chromen-4-yl)-3-methylbutanoic acid

4-(3,4-dihydro-2H-chromen-4-yl)-3-methylbutanoic acid (PubChem CID 104772492) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-chromen-4-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-chromen-4-yl)-3-methylbutanoic acid
PubChem CID104772492
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name4-(3,4-dihydro-2H-chromen-4-yl)-3-methylbutanoic acid
SMILESCC(CC(=O)O)CC1CCOc2ccccc21
InChIInChI=1S/C14H18O3/c1-10(9-14(15)16)8-11-6-7-17-13-5-3-2-4-12(11)13/h2-5,10-11H,6-9H2,1H3,(H,15,16)
InChIKeyIFFFVSSGLPIGQJ-UHFFFAOYSA-N
XLogP3.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-chromen-4-yl)-3-methylbutanoic acid?
The IUPAC name of 4-(3,4-dihydro-2H-chromen-4-yl)-3-methylbutanoic acid (CID 104772492) is 4-(3,4-dihydro-2H-chromen-4-yl)-3-methylbutanoic acid.
What is the SMILES notation for 4-(3,4-dihydro-2H-chromen-4-yl)-3-methylbutanoic acid?
The canonical SMILES for 4-(3,4-dihydro-2H-chromen-4-yl)-3-methylbutanoic acid is CC(CC(=O)O)CC1CCOc2ccccc21.
What is the InChIKey of 4-(3,4-dihydro-2H-chromen-4-yl)-3-methylbutanoic acid?
The InChIKey is IFFFVSSGLPIGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-10(9-14(15)16)8-11-6-7-17-13-5-3-2-4-12(11)13/h2-5,10-11H,6-9H2,1H3,(H,15,16).
What are the key properties of 4-(3,4-dihydro-2H-chromen-4-yl)-3-methylbutanoic acid?
4-(3,4-dihydro-2H-chromen-4-yl)-3-methylbutanoic acid has a molecular weight of 234.29 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-chromen-4-yl)-3-methylbutanoic acid is sourced from PubChem (CID 104772492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).