3-[(2-methoxyphenyl)methyl]-4-methylpentanoic acid

C14H20O3 — CID 69226800

IUPAC3-[(2-methoxyphenyl)methyl]-4-methylpentanoic acid
SMILESCOc1ccccc1CC(CC(=O)O)C(C)C
InChIInChI=1S/C14H20O3/c1-10(2)12(9-14(15)16)8-11-6-4-5-7-13(11)17-3/h4-7,10,12H,8-9H2,1-3H3,(H,15,16)
InChIKeyRVDVESGKFCWOLQ-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.98
Rot. Bonds6

About 3-[(2-methoxyphenyl)methyl]-4-methylpentanoic acid

3-[(2-methoxyphenyl)methyl]-4-methylpentanoic acid (PubChem CID 69226800) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 3-[(2-methoxyphenyl)methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name3-[(2-methoxyphenyl)methyl]-4-methylpentanoic acid
PubChem CID69226800
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name3-[(2-methoxyphenyl)methyl]-4-methylpentanoic acid
SMILESCOc1ccccc1CC(CC(=O)O)C(C)C
InChIInChI=1S/C14H20O3/c1-10(2)12(9-14(15)16)8-11-6-4-5-7-13(11)17-3/h4-7,10,12H,8-9H2,1-3H3,(H,15,16)
InChIKeyRVDVESGKFCWOLQ-UHFFFAOYSA-N
XLogP2.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-4-[1-(2-methoxyphenyl)propan-2-ylamino]-4-oxobutanoic acid
CID 64896685
3-[(2-methoxyphenyl)methylsulfinyl]butanoic acid
CID 66114815
(2R)-1-(2-methoxyphenyl)propan-2-ol
CID 6951555
1-(2-methoxyphenyl)propan-2-ylurea
CID 21433825
2-[(2-methoxyphenyl)methyl]-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 62530358
phenyl N-[1-(2-methoxyphenyl)propan-2-yl]carbamate
CID 61068601
2-(2-methoxyphenoxy)-3-(2-methoxyphenyl)propanoic acid
CID 133240977
4-(2-fluoro-3-methoxyphenyl)-3-methylbutanoic acid
CID 104795667
N-[1-(2-methoxyphenyl)propan-2-yl]-3-oxobutanamide
CID 54867173
(4S)-4-acetamido-5-(2-methoxyphenyl)pentanoic acid
CID 174315167
N-[1-(2-methoxyphenyl)-3-methylbutan-2-yl]-2-(methylamino)acetamide;hydrochloride
CID 119813108
3-chloro-4-(2-methoxyphenyl)butan-2-one
CID 82185002

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxyphenyl)methyl]-4-methylpentanoic acid?
The IUPAC name of 3-[(2-methoxyphenyl)methyl]-4-methylpentanoic acid (CID 69226800) is 3-[(2-methoxyphenyl)methyl]-4-methylpentanoic acid.
What is the SMILES notation for 3-[(2-methoxyphenyl)methyl]-4-methylpentanoic acid?
The canonical SMILES for 3-[(2-methoxyphenyl)methyl]-4-methylpentanoic acid is COc1ccccc1CC(CC(=O)O)C(C)C.
What is the InChIKey of 3-[(2-methoxyphenyl)methyl]-4-methylpentanoic acid?
The InChIKey is RVDVESGKFCWOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-10(2)12(9-14(15)16)8-11-6-4-5-7-13(11)17-3/h4-7,10,12H,8-9H2,1-3H3,(H,15,16).
What are the key properties of 3-[(2-methoxyphenyl)methyl]-4-methylpentanoic acid?
3-[(2-methoxyphenyl)methyl]-4-methylpentanoic acid has a molecular weight of 236.31 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxyphenyl)methyl]-4-methylpentanoic acid is sourced from PubChem (CID 69226800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).