2-(2-butoxy-5-methylphenyl)acetic acid

C13H18O3 — CID 82051975

IUPAC2-(2-butoxy-5-methylphenyl)acetic acid
SMILESCCCCOc1ccc(C)cc1CC(=O)O
InChIInChI=1S/C13H18O3/c1-3-4-7-16-12-6-5-10(2)8-11(12)9-13(14)15/h5-6,8H,3-4,7,9H2,1-2H3,(H,14,15)
InChIKeyUQHCHYZSVBRBBB-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.80
Rot. Bonds6

About 2-(2-butoxy-5-methylphenyl)acetic acid

2-(2-butoxy-5-methylphenyl)acetic acid (PubChem CID 82051975) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 2-(2-butoxy-5-methylphenyl)acetic acid.

Molecular Properties

Compound Name2-(2-butoxy-5-methylphenyl)acetic acid
PubChem CID82051975
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name2-(2-butoxy-5-methylphenyl)acetic acid
SMILESCCCCOc1ccc(C)cc1CC(=O)O
InChIInChI=1S/C13H18O3/c1-3-4-7-16-12-6-5-10(2)8-11(12)9-13(14)15/h5-6,8H,3-4,7,9H2,1-2H3,(H,14,15)
InChIKeyUQHCHYZSVBRBBB-UHFFFAOYSA-N
XLogP2.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-butoxy-2-ethyl-4-methylbenzene
CID 20826275
2-[5-methyl-2-(2-methylpropoxy)phenyl]acetic acid
CID 39103888
5-methyl-2-nonoxybenzoic acid
CID 63463067
2-(bromomethyl)-4-methyl-1-nonoxybenzene
CID 63535427
2-(chloromethyl)-1-hexoxy-4-methylbenzene
CID 63535574
2-(4-butoxy-3-chlorophenyl)acetic acid
CID 27380
N-[[2-(2-butoxyethoxy)-5-methylphenyl]methyl]ethanamine
CID 63323068
N-methyl-1-(5-methyl-2-pentoxyphenyl)methanamine
CID 63323494
2-butoxy-1-iodo-4-methylbenzene
CID 174551219
1-(2-hexoxy-4-methylphenyl)ethanone
CID 60778715
2-(5-propan-2-yl-2-propoxyphenyl)acetic acid
CID 82054018
2-(2,5-diethoxyphenyl)acetic acid
CID 4685204

Frequently Asked Questions

What is the IUPAC name of 2-(2-butoxy-5-methylphenyl)acetic acid?
The IUPAC name of 2-(2-butoxy-5-methylphenyl)acetic acid (CID 82051975) is 2-(2-butoxy-5-methylphenyl)acetic acid.
What is the SMILES notation for 2-(2-butoxy-5-methylphenyl)acetic acid?
The canonical SMILES for 2-(2-butoxy-5-methylphenyl)acetic acid is CCCCOc1ccc(C)cc1CC(=O)O.
What is the InChIKey of 2-(2-butoxy-5-methylphenyl)acetic acid?
The InChIKey is UQHCHYZSVBRBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-3-4-7-16-12-6-5-10(2)8-11(12)9-13(14)15/h5-6,8H,3-4,7,9H2,1-2H3,(H,14,15).
What are the key properties of 2-(2-butoxy-5-methylphenyl)acetic acid?
2-(2-butoxy-5-methylphenyl)acetic acid has a molecular weight of 222.28 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butoxy-5-methylphenyl)acetic acid is sourced from PubChem (CID 82051975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).