4-(6-hexoxyheptyl)benzoic acid

C20H32O3 — CID 139683133

IUPAC4-(6-hexoxyheptyl)benzoic acid
SMILESCCCCCCOC(C)CCCCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H32O3/c1-3-4-5-9-16-23-17(2)10-7-6-8-11-18-12-14-19(15-13-18)20(21)22/h12-15,17H,3-11,16H2,1-2H3,(H,21,22)
InChIKeyQSGNISANOOESNZ-UHFFFAOYSA-N
MW320.47 g/mol
LogP5.47
Rot. Bonds13

About 4-(6-hexoxyheptyl)benzoic acid

4-(6-hexoxyheptyl)benzoic acid (PubChem CID 139683133) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is 4-(6-hexoxyheptyl)benzoic acid.

Molecular Properties

Compound Name4-(6-hexoxyheptyl)benzoic acid
PubChem CID139683133
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name4-(6-hexoxyheptyl)benzoic acid
SMILESCCCCCCOC(C)CCCCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H32O3/c1-3-4-5-9-16-23-17(2)10-7-6-8-11-18-12-14-19(15-13-18)20(21)22/h12-15,17H,3-11,16H2,1-2H3,(H,21,22)
InChIKeyQSGNISANOOESNZ-UHFFFAOYSA-N
XLogP5.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.47
LogP ≤ 55.47
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-[2-[(2S)-octan-2-yl]oxyethyl]benzoic acid
CID 14793841
4-[1-(4-heptylphenyl)heptyl]benzoic acid
CID 67568318
4-[(5S)-5-methylnonyl]benzoic acid
CID 18641316
4-(6-methylheptyl)benzoic acid
CID 70349425
4-(4-dodecylphenyl)benzoic acid
CID 3092136
4-[4-[(2R,5S)-5-octoxyhexan-2-yl]oxyphenyl]benzoic acid
CID 57212078
hexane-2,4-diol;bis(4-hexylbenzoic acid)
CID 121293587
4-butylbenzoic acid;zinc
CID 175174767
CID 69445910
CID 69445910
4-[(E)-octadec-9-enyl]benzoic acid
CID 67928676
1-octan-2-yloxydecane
CID 86220707
1-nonan-2-yloxyoctadecane
CID 88815684

Frequently Asked Questions

What is the IUPAC name of 4-(6-hexoxyheptyl)benzoic acid?
The IUPAC name of 4-(6-hexoxyheptyl)benzoic acid (CID 139683133) is 4-(6-hexoxyheptyl)benzoic acid.
What is the SMILES notation for 4-(6-hexoxyheptyl)benzoic acid?
The canonical SMILES for 4-(6-hexoxyheptyl)benzoic acid is CCCCCCOC(C)CCCCCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(6-hexoxyheptyl)benzoic acid?
The InChIKey is QSGNISANOOESNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3/c1-3-4-5-9-16-23-17(2)10-7-6-8-11-18-12-14-19(15-13-18)20(21)22/h12-15,17H,3-11,16H2,1-2H3,(H,21,22).
What are the key properties of 4-(6-hexoxyheptyl)benzoic acid?
4-(6-hexoxyheptyl)benzoic acid has a molecular weight of 320.47 g/mol, XLogP of 5.47, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-hexoxyheptyl)benzoic acid is sourced from PubChem (CID 139683133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).