2-[(3-tert-butyl-4-methoxyphenyl)methyl]butanoic acid

C16H24O3 — CID 116930605

IUPAC2-[(3-tert-butyl-4-methoxyphenyl)methyl]butanoic acid
SMILESCCC(Cc1ccc(OC)c(C(C)(C)C)c1)C(=O)O
InChIInChI=1S/C16H24O3/c1-6-12(15(17)18)9-11-7-8-14(19-5)13(10-11)16(2,3)4/h7-8,10,12H,6,9H2,1-5H3,(H,17,18)
InChIKeyJOPBWEGJLGMTRL-UHFFFAOYSA-N
MW264.36 g/mol
LogP3.65
Rot. Bonds5

About 2-[(3-tert-butyl-4-methoxyphenyl)methyl]butanoic acid

2-[(3-tert-butyl-4-methoxyphenyl)methyl]butanoic acid (PubChem CID 116930605) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is 2-[(3-tert-butyl-4-methoxyphenyl)methyl]butanoic acid.

Molecular Properties

Compound Name2-[(3-tert-butyl-4-methoxyphenyl)methyl]butanoic acid
PubChem CID116930605
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name2-[(3-tert-butyl-4-methoxyphenyl)methyl]butanoic acid
SMILESCCC(Cc1ccc(OC)c(C(C)(C)C)c1)C(=O)O
InChIInChI=1S/C16H24O3/c1-6-12(15(17)18)9-11-7-8-14(19-5)13(10-11)16(2,3)4/h7-8,10,12H,6,9H2,1-5H3,(H,17,18)
InChIKeyJOPBWEGJLGMTRL-UHFFFAOYSA-N
XLogP3.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoic acid
CID 21120243
4-hydroxy-2-[[4-methoxy-3-(2-methylbutan-2-yl)phenyl]methyl]butanoic acid
CID 21199217
2-amino-3-(3-tert-butyl-4-methoxyphenyl)propanamide
CID 116850832
1-amino-3-(3-tert-butyl-4-methoxyphenyl)propan-2-ol
CID 116859135
2-[(4-methoxy-3-phenylmethoxyphenyl)methyl]butanoic acid
CID 175151387
(2R)-2-[(3,4-dimethylphenyl)methyl]butanoic acid
CID 94240674
4-(3-tert-butyl-4-methoxyphenyl)butanoic acid
CID 57172546
2-[[4-methoxy-3-[[[4-(trifluoromethyl)phenyl]methylamino]methylamino]phenyl]methyl]butanoic acid
CID 151797621
methyl N-[(3-tert-butyl-4-methoxyphenyl)methyl]carbamate
CID 110780471
methyl 3-(3-tert-butyl-4-methoxyphenyl)propanoate
CID 82553687
2-[[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]methyl]butanoic acid
CID 20777225
3-(3-tert-butyl-4-methoxyphenyl)pentanoic acid
CID 112501948

Frequently Asked Questions

What is the IUPAC name of 2-[(3-tert-butyl-4-methoxyphenyl)methyl]butanoic acid?
The IUPAC name of 2-[(3-tert-butyl-4-methoxyphenyl)methyl]butanoic acid (CID 116930605) is 2-[(3-tert-butyl-4-methoxyphenyl)methyl]butanoic acid.
What is the SMILES notation for 2-[(3-tert-butyl-4-methoxyphenyl)methyl]butanoic acid?
The canonical SMILES for 2-[(3-tert-butyl-4-methoxyphenyl)methyl]butanoic acid is CCC(Cc1ccc(OC)c(C(C)(C)C)c1)C(=O)O.
What is the InChIKey of 2-[(3-tert-butyl-4-methoxyphenyl)methyl]butanoic acid?
The InChIKey is JOPBWEGJLGMTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-6-12(15(17)18)9-11-7-8-14(19-5)13(10-11)16(2,3)4/h7-8,10,12H,6,9H2,1-5H3,(H,17,18).
What are the key properties of 2-[(3-tert-butyl-4-methoxyphenyl)methyl]butanoic acid?
2-[(3-tert-butyl-4-methoxyphenyl)methyl]butanoic acid has a molecular weight of 264.36 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-tert-butyl-4-methoxyphenyl)methyl]butanoic acid is sourced from PubChem (CID 116930605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).