4-hexadecoxy-3-methoxybenzoic acid

C24H40O4 — CID 5228340

IUPAC4-hexadecoxy-3-methoxybenzoic acid
SMILESCCCCCCCCCCCCCCCCOc1ccc(C(=O)O)cc1OC
InChIInChI=1S/C24H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28-22-18-17-21(24(25)26)20-23(22)27-2/h17-18,20H,3-16,19H2,1-2H3,(H,25,26)
InChIKeyYBSNREBDSRWHJB-UHFFFAOYSA-N
MW392.58 g/mol
LogP7.25
Rot. Bonds18

About 4-hexadecoxy-3-methoxybenzoic acid

4-hexadecoxy-3-methoxybenzoic acid (PubChem CID 5228340) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is 4-hexadecoxy-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-hexadecoxy-3-methoxybenzoic acid
PubChem CID5228340
Molecular FormulaC24H40O4
Molecular Weight392.58 g/mol
Exact Mass392.29
IUPAC Name4-hexadecoxy-3-methoxybenzoic acid
SMILESCCCCCCCCCCCCCCCCOc1ccc(C(=O)O)cc1OC
InChIInChI=1S/C24H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28-22-18-17-21(24(25)26)20-23(22)27-2/h17-18,20H,3-16,19H2,1-2H3,(H,25,26)
InChIKeyYBSNREBDSRWHJB-UHFFFAOYSA-N
XLogP7.25
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 57.25
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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Frequently Asked Questions

What is the IUPAC name of 4-hexadecoxy-3-methoxybenzoic acid?
The IUPAC name of 4-hexadecoxy-3-methoxybenzoic acid (CID 5228340) is 4-hexadecoxy-3-methoxybenzoic acid.
What is the SMILES notation for 4-hexadecoxy-3-methoxybenzoic acid?
The canonical SMILES for 4-hexadecoxy-3-methoxybenzoic acid is CCCCCCCCCCCCCCCCOc1ccc(C(=O)O)cc1OC.
What is the InChIKey of 4-hexadecoxy-3-methoxybenzoic acid?
The InChIKey is YBSNREBDSRWHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28-22-18-17-21(24(25)26)20-23(22)27-2/h17-18,20H,3-16,19H2,1-2H3,(H,25,26).
What are the key properties of 4-hexadecoxy-3-methoxybenzoic acid?
4-hexadecoxy-3-methoxybenzoic acid has a molecular weight of 392.58 g/mol, XLogP of 7.25, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexadecoxy-3-methoxybenzoic acid is sourced from PubChem (CID 5228340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).