4-(7-carboxyheptoxy)benzoic acid

C15H20O5 — CID 54128004

IUPAC4-(7-carboxyheptoxy)benzoic acid
SMILESO=C(O)CCCCCCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H20O5/c16-14(17)6-4-2-1-3-5-11-20-13-9-7-12(8-10-13)15(18)19/h7-10H,1-6,11H2,(H,16,17)(H,18,19)
InChIKeyNSIMWXAVZQSJKG-UHFFFAOYSA-N
MW280.32 g/mol
LogP3.19
Rot. Bonds10

About 4-(7-carboxyheptoxy)benzoic acid

4-(7-carboxyheptoxy)benzoic acid (PubChem CID 54128004) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is 4-(7-carboxyheptoxy)benzoic acid.

Molecular Properties

Compound Name4-(7-carboxyheptoxy)benzoic acid
PubChem CID54128004
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name4-(7-carboxyheptoxy)benzoic acid
SMILESO=C(O)CCCCCCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H20O5/c16-14(17)6-4-2-1-3-5-11-20-13-9-7-12(8-10-13)15(18)19/h7-10H,1-6,11H2,(H,16,17)(H,18,19)
InChIKeyNSIMWXAVZQSJKG-UHFFFAOYSA-N
XLogP3.19
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(11-amino-11-oxoundecoxy)benzoic acid
CID 141366511
4-[6-(4-hydroxyphenoxy)hexoxy]benzoic acid
CID 71331211
4-(4-hydroxybutoxy)benzoic acid
CID 15218596
9-phenoxynonanoic acid
CID 15887638
6-(4-aminophenoxy)hexanoic acid
CID 3028577
9-(4-fluorophenoxy)nonanoic acid
CID 66875133
4-(9-oxo-9-phenoxynonoxy)benzoic acid
CID 168826259
4-(3-hydroxypropoxy)benzoic acid
CID 13423286
9-(4-phenylphenoxy)nonanoic acid
CID 66874790
ethane;4-octoxybenzoic acid
CID 144740890
5-(4-iodophenoxy)pentanoic acid
CID 22915460
6-(4-cyanophenoxy)hexanoic acid
CID 22388922

Frequently Asked Questions

What is the IUPAC name of 4-(7-carboxyheptoxy)benzoic acid?
The IUPAC name of 4-(7-carboxyheptoxy)benzoic acid (CID 54128004) is 4-(7-carboxyheptoxy)benzoic acid.
What is the SMILES notation for 4-(7-carboxyheptoxy)benzoic acid?
The canonical SMILES for 4-(7-carboxyheptoxy)benzoic acid is O=C(O)CCCCCCCOc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(7-carboxyheptoxy)benzoic acid?
The InChIKey is NSIMWXAVZQSJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5/c16-14(17)6-4-2-1-3-5-11-20-13-9-7-12(8-10-13)15(18)19/h7-10H,1-6,11H2,(H,16,17)(H,18,19).
What are the key properties of 4-(7-carboxyheptoxy)benzoic acid?
4-(7-carboxyheptoxy)benzoic acid has a molecular weight of 280.32 g/mol, XLogP of 3.19, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-carboxyheptoxy)benzoic acid is sourced from PubChem (CID 54128004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).