4-(4-methylpentoxy)benzoic acid

C13H18O3 — CID 22645282

IUPAC4-(4-methylpentoxy)benzoic acid
SMILESCC(C)CCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H18O3/c1-10(2)4-3-9-16-12-7-5-11(6-8-12)13(14)15/h5-8,10H,3-4,9H2,1-2H3,(H,14,15)
InChIKeyMAMBLLSDGKGPIB-UHFFFAOYSA-N
MW222.28 g/mol
LogP3.20
Rot. Bonds6

About 4-(4-methylpentoxy)benzoic acid

4-(4-methylpentoxy)benzoic acid (PubChem CID 22645282) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 4-(4-methylpentoxy)benzoic acid.

Molecular Properties

Compound Name4-(4-methylpentoxy)benzoic acid
PubChem CID22645282
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name4-(4-methylpentoxy)benzoic acid
SMILESCC(C)CCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H18O3/c1-10(2)4-3-9-16-12-7-5-11(6-8-12)13(14)15/h5-8,10H,3-4,9H2,1-2H3,(H,14,15)
InChIKeyMAMBLLSDGKGPIB-UHFFFAOYSA-N
XLogP3.20
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 ≤ 53.20
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

4-[(4R)-6-chloro-4-methylhexoxy]benzoic acid
CID 18634879
4-[(4S)-4-methylhexoxy]benzoic acid;hydrochloride
CID 67933335
4-[3-[2-methylpropyl(propan-2-yl)amino]propoxy]benzoic acid
CID 63074029
4-(3-hydroxypropoxy)benzoic acid
CID 13423286
4-[4-(6-methylheptoxy)phenyl]benzamide
CID 58276365
4-[(6S)-6-methylnonoxy]benzoic acid
CID 18634887
4-(4-hydroxybutoxy)benzoic acid
CID 15218596
ethyl 4-[4-(4-methylpentoxy)phenyl]benzoate
CID 139312454
4-[(6R)-6-chloro-4-methylnonoxy]benzoic acid
CID 18634880
4-[4-(4-bromooctoxy)phenyl]benzoic acid
CID 21182331
4-[3-[(2-methylpropan-2-yl)oxy]propoxy]benzoic acid
CID 55179745
ethane;4-octoxybenzoic acid
CID 144740890

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpentoxy)benzoic acid?
The IUPAC name of 4-(4-methylpentoxy)benzoic acid (CID 22645282) is 4-(4-methylpentoxy)benzoic acid.
What is the SMILES notation for 4-(4-methylpentoxy)benzoic acid?
The canonical SMILES for 4-(4-methylpentoxy)benzoic acid is CC(C)CCCOc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(4-methylpentoxy)benzoic acid?
The InChIKey is MAMBLLSDGKGPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-10(2)4-3-9-16-12-7-5-11(6-8-12)13(14)15/h5-8,10H,3-4,9H2,1-2H3,(H,14,15).
What are the key properties of 4-(4-methylpentoxy)benzoic acid?
4-(4-methylpentoxy)benzoic acid has a molecular weight of 222.28 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpentoxy)benzoic acid is sourced from PubChem (CID 22645282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).