2-(4-butylphenoxy)-3-methylbenzoic acid

C18H20O3 — CID 107112600

IUPAC2-(4-butylphenoxy)-3-methylbenzoic acid
SMILESCCCCc1ccc(Oc2c(C)cccc2C(=O)O)cc1
InChIInChI=1S/C18H20O3/c1-3-4-7-14-9-11-15(12-10-14)21-17-13(2)6-5-8-16(17)18(19)20/h5-6,8-12H,3-4,7H2,1-2H3,(H,19,20)
InChIKeyUZHFHOJWTVRMNA-UHFFFAOYSA-N
MW284.36 g/mol
LogP4.83
Rot. Bonds6

About 2-(4-butylphenoxy)-3-methylbenzoic acid

2-(4-butylphenoxy)-3-methylbenzoic acid (PubChem CID 107112600) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-(4-butylphenoxy)-3-methylbenzoic acid.

Molecular Properties

Compound Name2-(4-butylphenoxy)-3-methylbenzoic acid
PubChem CID107112600
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Name2-(4-butylphenoxy)-3-methylbenzoic acid
SMILESCCCCc1ccc(Oc2c(C)cccc2C(=O)O)cc1
InChIInChI=1S/C18H20O3/c1-3-4-7-14-9-11-15(12-10-14)21-17-13(2)6-5-8-16(17)18(19)20/h5-6,8-12H,3-4,7H2,1-2H3,(H,19,20)
InChIKeyUZHFHOJWTVRMNA-UHFFFAOYSA-N
XLogP4.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(carboxymethyl)phenoxy]-3-methylbenzoic acid
CID 152525189
2-(4-acetylphenoxy)-3-methylbenzoic acid
CID 61395933
2-heptoxy-3-methylbenzoic acid
CID 54560597
2-butoxy-3-butylbenzoic acid
CID 22223226
bis(1,4-dioctylbenzene);phthalic acid
CID 174721036
3-methyl-2-(1-propylpyrazol-4-yl)oxybenzoic acid
CID 107112612
2-(4-butylphenoxy)-4-methylpyridine-3-carboxylic acid
CID 115493466
dodecylbenzene;2-methylbenzene-1,3-dicarboxylic acid
CID 174759493
3-methyl-2-(4-propylphenoxy)aniline
CID 115550956
2-(4-ethylphenoxy)-3-methylbenzenecarbothioamide
CID 107108780
carbonic acid;2-methoxy-3-methylbenzoic acid
CID 69114521
CID 175079027
CID 175079027

Frequently Asked Questions

What is the IUPAC name of 2-(4-butylphenoxy)-3-methylbenzoic acid?
The IUPAC name of 2-(4-butylphenoxy)-3-methylbenzoic acid (CID 107112600) is 2-(4-butylphenoxy)-3-methylbenzoic acid.
What is the SMILES notation for 2-(4-butylphenoxy)-3-methylbenzoic acid?
The canonical SMILES for 2-(4-butylphenoxy)-3-methylbenzoic acid is CCCCc1ccc(Oc2c(C)cccc2C(=O)O)cc1.
What is the InChIKey of 2-(4-butylphenoxy)-3-methylbenzoic acid?
The InChIKey is UZHFHOJWTVRMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3/c1-3-4-7-14-9-11-15(12-10-14)21-17-13(2)6-5-8-16(17)18(19)20/h5-6,8-12H,3-4,7H2,1-2H3,(H,19,20).
What are the key properties of 2-(4-butylphenoxy)-3-methylbenzoic acid?
2-(4-butylphenoxy)-3-methylbenzoic acid has a molecular weight of 284.36 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylphenoxy)-3-methylbenzoic acid is sourced from PubChem (CID 107112600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).