2-[2-(4-methylpentoxy)phenyl]acetic acid

C14H20O3 — CID 83153029

IUPAC2-[2-(4-methylpentoxy)phenyl]acetic acid
SMILESCC(C)CCCOc1ccccc1CC(=O)O
InChIInChI=1S/C14H20O3/c1-11(2)6-5-9-17-13-8-4-3-7-12(13)10-14(15)16/h3-4,7-8,11H,5-6,9-10H2,1-2H3,(H,15,16)
InChIKeyKRMGBUQITHWBII-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.13
Rot. Bonds7

About 2-[2-(4-methylpentoxy)phenyl]acetic acid

2-[2-(4-methylpentoxy)phenyl]acetic acid (PubChem CID 83153029) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-[2-(4-methylpentoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-methylpentoxy)phenyl]acetic acid
PubChem CID83153029
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name2-[2-(4-methylpentoxy)phenyl]acetic acid
SMILESCC(C)CCCOc1ccccc1CC(=O)O
InChIInChI=1S/C14H20O3/c1-11(2)6-5-9-17-13-8-4-3-7-12(13)10-14(15)16/h3-4,7-8,11H,5-6,9-10H2,1-2H3,(H,15,16)
InChIKeyKRMGBUQITHWBII-UHFFFAOYSA-N
XLogP3.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.13
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

2-[2-(2-propan-2-yloxyethoxy)phenyl]acetic acid
CID 80741080
1-(chloromethyl)-2-(4-methylpentoxy)benzene
CID 29004036
2-[2-(3-hydroxypropoxy)phenyl]acetic acid
CID 80742548
N-[[2-(4-methylpentoxy)phenyl]methyl]ethanamine
CID 113223004
2-[2-(4-phenoxybutoxy)phenyl]acetic acid
CID 154276164
1-[2-(4-methylpentoxy)phenyl]ethanone
CID 29003187
2-(18-methylnonadecoxy)benzoic acid
CID 172718399
2-[2-(2-methylpentoxy)phenyl]acetic acid
CID 80740774
2-(8-methylnonoxy)benzoic acid
CID 22075682
1-[2-(4-methylpentoxy)phenyl]ethanol
CID 112684876
1-(bromomethyl)-2-(3-methylbutoxy)benzene
CID 43141565
1-chloro-2-(4-methylpentoxy)benzene
CID 59060951

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylpentoxy)phenyl]acetic acid?
The IUPAC name of 2-[2-(4-methylpentoxy)phenyl]acetic acid (CID 83153029) is 2-[2-(4-methylpentoxy)phenyl]acetic acid.
What is the SMILES notation for 2-[2-(4-methylpentoxy)phenyl]acetic acid?
The canonical SMILES for 2-[2-(4-methylpentoxy)phenyl]acetic acid is CC(C)CCCOc1ccccc1CC(=O)O.
What is the InChIKey of 2-[2-(4-methylpentoxy)phenyl]acetic acid?
The InChIKey is KRMGBUQITHWBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-11(2)6-5-9-17-13-8-4-3-7-12(13)10-14(15)16/h3-4,7-8,11H,5-6,9-10H2,1-2H3,(H,15,16).
What are the key properties of 2-[2-(4-methylpentoxy)phenyl]acetic acid?
2-[2-(4-methylpentoxy)phenyl]acetic acid has a molecular weight of 236.31 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylpentoxy)phenyl]acetic acid is sourced from PubChem (CID 83153029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).