3-chloro-4-hexoxy-5-methoxybenzoic acid

C14H19ClO4 — CID 10379277

IUPAC3-chloro-4-hexoxy-5-methoxybenzoic acid
SMILESCCCCCCOc1c(Cl)cc(C(=O)O)cc1OC
InChIInChI=1S/C14H19ClO4/c1-3-4-5-6-7-19-13-11(15)8-10(14(16)17)9-12(13)18-2/h8-9H,3-7H2,1-2H3,(H,16,17)
InChIKeyONMYWLNXVHPBKN-UHFFFAOYSA-N
MW286.75 g/mol
LogP4.01
Rot. Bonds8

About 3-chloro-4-hexoxy-5-methoxybenzoic acid

3-chloro-4-hexoxy-5-methoxybenzoic acid (PubChem CID 10379277) has the molecular formula C14H19ClO4 and a molecular weight of 286.75 g/mol. Its IUPAC name is 3-chloro-4-hexoxy-5-methoxybenzoic acid.

Molecular Properties

Compound Name3-chloro-4-hexoxy-5-methoxybenzoic acid
PubChem CID10379277
Molecular FormulaC14H19ClO4
Molecular Weight286.75 g/mol
Exact Mass286.10
IUPAC Name3-chloro-4-hexoxy-5-methoxybenzoic acid
SMILESCCCCCCOc1c(Cl)cc(C(=O)O)cc1OC
InChIInChI=1S/C14H19ClO4/c1-3-4-5-6-7-19-13-11(15)8-10(14(16)17)9-12(13)18-2/h8-9H,3-7H2,1-2H3,(H,16,17)
InChIKeyONMYWLNXVHPBKN-UHFFFAOYSA-N
XLogP4.01
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.75
LogP ≤ 54.01
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 3-chloro-4-hexoxy-5-methoxybenzoic acid?
The IUPAC name of 3-chloro-4-hexoxy-5-methoxybenzoic acid (CID 10379277) is 3-chloro-4-hexoxy-5-methoxybenzoic acid.
What is the SMILES notation for 3-chloro-4-hexoxy-5-methoxybenzoic acid?
The canonical SMILES for 3-chloro-4-hexoxy-5-methoxybenzoic acid is CCCCCCOc1c(Cl)cc(C(=O)O)cc1OC.
What is the InChIKey of 3-chloro-4-hexoxy-5-methoxybenzoic acid?
The InChIKey is ONMYWLNXVHPBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO4/c1-3-4-5-6-7-19-13-11(15)8-10(14(16)17)9-12(13)18-2/h8-9H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 3-chloro-4-hexoxy-5-methoxybenzoic acid?
3-chloro-4-hexoxy-5-methoxybenzoic acid has a molecular weight of 286.75 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-hexoxy-5-methoxybenzoic acid is sourced from PubChem (CID 10379277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).