4-(2-butoxypropoxy)benzoic acid

C14H20O4 — CID 150329257

IUPAC4-(2-butoxypropoxy)benzoic acid
SMILESCCCCOC(C)COc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H20O4/c1-3-4-9-17-11(2)10-18-13-7-5-12(6-8-13)14(15)16/h5-8,11H,3-4,9-10H2,1-2H3,(H,15,16)
InChIKeyGPHMKDKBCIVRNU-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.97
Rot. Bonds8

About 4-(2-butoxypropoxy)benzoic acid

4-(2-butoxypropoxy)benzoic acid (PubChem CID 150329257) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 4-(2-butoxypropoxy)benzoic acid.

Molecular Properties

Compound Name4-(2-butoxypropoxy)benzoic acid
PubChem CID150329257
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name4-(2-butoxypropoxy)benzoic acid
SMILESCCCCOC(C)COc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H20O4/c1-3-4-9-17-11(2)10-18-13-7-5-12(6-8-13)14(15)16/h5-8,11H,3-4,9-10H2,1-2H3,(H,15,16)
InChIKeyGPHMKDKBCIVRNU-UHFFFAOYSA-N
XLogP2.97
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;4-octoxybenzoic acid
CID 144740890
4-[(6S)-6-methylnonoxy]benzoic acid
CID 18634887
4-[(4S)-4-methylhexoxy]benzoic acid;hydrochloride
CID 67933335
4-hexan-2-yloxybenzoic acid
CID 19593666
4-(4-methylpentoxy)benzoic acid
CID 22645282
4-[4-[(2R,5S)-5-octoxyhexan-2-yl]oxyphenyl]benzoic acid
CID 57212078
4-[2-(4-hexoxyphenyl)ethynyl]benzoic acid
CID 122365436
butyl 4-(2-methylpropoxy)benzoate
CID 82186422
4-[2-(butylamino)ethoxy]benzoic acid
CID 103232655
4-[(4R)-6-chloro-4-methylhexoxy]benzoic acid
CID 18634879
4-[2-[(E)-3-carboxyprop-2-enoyl]oxypropoxy]benzoic acid
CID 101004766
4-[(6R)-6-chloro-4-methylnonoxy]benzoic acid
CID 18634880

Frequently Asked Questions

What is the IUPAC name of 4-(2-butoxypropoxy)benzoic acid?
The IUPAC name of 4-(2-butoxypropoxy)benzoic acid (CID 150329257) is 4-(2-butoxypropoxy)benzoic acid.
What is the SMILES notation for 4-(2-butoxypropoxy)benzoic acid?
The canonical SMILES for 4-(2-butoxypropoxy)benzoic acid is CCCCOC(C)COc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(2-butoxypropoxy)benzoic acid?
The InChIKey is GPHMKDKBCIVRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-3-4-9-17-11(2)10-18-13-7-5-12(6-8-13)14(15)16/h5-8,11H,3-4,9-10H2,1-2H3,(H,15,16).
What are the key properties of 4-(2-butoxypropoxy)benzoic acid?
4-(2-butoxypropoxy)benzoic acid has a molecular weight of 252.31 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-butoxypropoxy)benzoic acid is sourced from PubChem (CID 150329257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).