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

C15H20O3 — CID 113451184

IUPAC2-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-methylbutanoic acid
SMILESCC(C)C(CC1CCOc2ccccc21)C(=O)O
InChIInChI=1S/C15H20O3/c1-10(2)13(15(16)17)9-11-7-8-18-14-6-4-3-5-12(11)14/h3-6,10-11,13H,7-9H2,1-2H3,(H,16,17)
InChIKeyNDFLHRULBZOFPN-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.30
Rot. Bonds4

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

2-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-methylbutanoic acid (PubChem CID 113451184) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-methylbutanoic acid
PubChem CID113451184
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name2-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-methylbutanoic acid
SMILESCC(C)C(CC1CCOc2ccccc21)C(=O)O
InChIInChI=1S/C15H20O3/c1-10(2)13(15(16)17)9-11-7-8-18-14-6-4-3-5-12(11)14/h3-6,10-11,13H,7-9H2,1-2H3,(H,16,17)
InChIKeyNDFLHRULBZOFPN-UHFFFAOYSA-N
XLogP3.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3,4-dihydro-2H-chromen-4-yl)-3-methylbutanoic acid
CID 104772492
2-[(3,4-dihydro-2H-chromene-4-carbonylamino)methyl]-3-methylbutanoic acid
CID 65220663
(2R)-2-(3,4-dihydro-2H-chromen-4-ylmethylamino)propanoic acid
CID 104768961
1-(3,4-dihydro-2H-chromen-4-yl)butane-2,3-diol
CID 103452745
2-(3,4-dihydro-2H-chromen-4-yl)-1-phenylethanone
CID 104769745
1-(3,4-dihydro-2H-chromen-4-yl)propan-2-one
CID 14203080
4-(3,4-dihydro-2H-chromen-4-ylmethoxy)benzoic acid
CID 104768077
2-(aminomethyl)-2-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-methylbutanoic acid
CID 106488533
3-(3,4-dihydro-2H-chromen-4-yl)-2-fluoropropan-1-amine
CID 104772597
ethane;4-ethyl-3,4-dihydro-2H-chromene
CID 169111717
5-(3,4-dihydro-2H-chromen-4-yl)pentan-2-ol
CID 104771921
(3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]butanoic acid
CID 97211252

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-methylbutanoic acid?
The IUPAC name of 2-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-methylbutanoic acid (CID 113451184) is 2-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-methylbutanoic acid?
The canonical SMILES for 2-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-methylbutanoic acid is CC(C)C(CC1CCOc2ccccc21)C(=O)O.
What is the InChIKey of 2-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-methylbutanoic acid?
The InChIKey is NDFLHRULBZOFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-10(2)13(15(16)17)9-11-7-8-18-14-6-4-3-5-12(11)14/h3-6,10-11,13H,7-9H2,1-2H3,(H,16,17).
What are the key properties of 2-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-methylbutanoic acid?
2-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-methylbutanoic acid has a molecular weight of 248.32 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-methylbutanoic acid is sourced from PubChem (CID 113451184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).