2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-methylpentanoic acid

C15H20O3 — CID 66365369

IUPAC2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-methylpentanoic acid
SMILESCC(C)CC(CC1Cc2ccccc2O1)C(=O)O
InChIInChI=1S/C15H20O3/c1-10(2)7-12(15(16)17)9-13-8-11-5-3-4-6-14(11)18-13/h3-6,10,12-13H,7-9H2,1-2H3,(H,16,17)
InChIKeyMGZMOGXRGLLLLP-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.13
Rot. Bonds5

About 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-methylpentanoic acid

2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-methylpentanoic acid (PubChem CID 66365369) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-methylpentanoic acid
PubChem CID66365369
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-methylpentanoic acid
SMILESCC(C)CC(CC1Cc2ccccc2O1)C(=O)O
InChIInChI=1S/C15H20O3/c1-10(2)7-12(15(16)17)9-13-8-11-5-3-4-6-14(11)18-13/h3-6,10,12-13H,7-9H2,1-2H3,(H,16,17)
InChIKeyMGZMOGXRGLLLLP-UHFFFAOYSA-N
XLogP3.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(2,3-dihydro-1-benzofuran-2-ylmethoxy)propanoic acid
CID 104875432
4-(2,3-dihydro-1-benzofuran-2-yl)-3-methylbutan-2-ol
CID 66363239
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N,4-dimethylpentan-1-amine
CID 66365394
3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-methylpentan-2-ol
CID 66363821
3-[2,3-dihydro-1-benzofuran-2-ylmethyl(propan-2-yl)amino]propanoic acid
CID 66364191
3-(2,3-dihydro-1-benzofuran-2-yl)-2-methylpropan-1-amine
CID 66363440
3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)butanoic acid
CID 66348378
2-(3-chloro-2-methylpentyl)-2,3-dihydro-1-benzofuran
CID 66363434
2-(aminomethyl)-2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-methylbutanoic acid
CID 106488473
2-(methylsulfanylmethyl)-2,3-dihydro-1-benzofuran
CID 12872573
(2S)-2-[[(2S)-2-[3-(2,3-dihydro-1-benzofuran-2-yl)propanoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 70369136
4-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid
CID 76937693

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-methylpentanoic acid?
The IUPAC name of 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-methylpentanoic acid (CID 66365369) is 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-methylpentanoic acid.
What is the SMILES notation for 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-methylpentanoic acid?
The canonical SMILES for 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-methylpentanoic acid is CC(C)CC(CC1Cc2ccccc2O1)C(=O)O.
What is the InChIKey of 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-methylpentanoic acid?
The InChIKey is MGZMOGXRGLLLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-10(2)7-12(15(16)17)9-13-8-11-5-3-4-6-14(11)18-13/h3-6,10,12-13H,7-9H2,1-2H3,(H,16,17).
What are the key properties of 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-methylpentanoic acid?
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-methylpentanoic acid has a molecular weight of 248.32 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-methylpentanoic acid is sourced from PubChem (CID 66365369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).