4,5-dichloro-2,3-dihydroxy-6-octylbenzoic acid

C15H20Cl2O4 — CID 87859403

IUPAC4,5-dichloro-2,3-dihydroxy-6-octylbenzoic acid
SMILESCCCCCCCCc1c(Cl)c(Cl)c(O)c(O)c1C(=O)O
InChIInChI=1S/C15H20Cl2O4/c1-2-3-4-5-6-7-8-9-10(15(20)21)13(18)14(19)12(17)11(9)16/h18-19H,2-8H2,1H3,(H,20,21)
InChIKeySHFRLUKUSWLXMV-UHFFFAOYSA-N
MW335.23 g/mol
LogP5.01
Rot. Bonds8

About 4,5-dichloro-2,3-dihydroxy-6-octylbenzoic acid

4,5-dichloro-2,3-dihydroxy-6-octylbenzoic acid (PubChem CID 87859403) has the molecular formula C15H20Cl2O4 and a molecular weight of 335.23 g/mol. Its IUPAC name is 4,5-dichloro-2,3-dihydroxy-6-octylbenzoic acid.

Molecular Properties

Compound Name4,5-dichloro-2,3-dihydroxy-6-octylbenzoic acid
PubChem CID87859403
Molecular FormulaC15H20Cl2O4
Molecular Weight335.23 g/mol
Exact Mass334.07
IUPAC Name4,5-dichloro-2,3-dihydroxy-6-octylbenzoic acid
SMILESCCCCCCCCc1c(Cl)c(Cl)c(O)c(O)c1C(=O)O
InChIInChI=1S/C15H20Cl2O4/c1-2-3-4-5-6-7-8-9-10(15(20)21)13(18)14(19)12(17)11(9)16/h18-19H,2-8H2,1H3,(H,20,21)
InChIKeySHFRLUKUSWLXMV-UHFFFAOYSA-N
XLogP5.01
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.23
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3,5-dichloro-2,4-dihydroxy-6-pentylbenzoic acid
CID 606098
2-hexyl-5,6-dihydroxy-3,4-diiodobenzoic acid
CID 87859227
2,3-dihydroxy-4-iodo-5,6-dipentylbenzoic acid
CID 87859238
chloro 4-chloro-2,3-dihydroxy-5,6-dioctylbenzoate
CID 87859573
3,4-didecoxy-2-heptyl-5,6-dihydroxybenzoic acid
CID 87859692
4,5-dihexoxy-2,3-dihydroxy-6-nonylbenzoic acid
CID 87859542
2-heptyl-3,4-dihexoxy-5,6-dihydroxybenzoic acid
CID 87860140
2,3-dihydroxy-5,6-dioctylbenzoic acid
CID 87859104
2-hydroxy-4-methoxy-3-methylperoxy-5,6-dioctylbenzoic acid
CID 87860049
2-butyl-5,6-dihydroxy-3,4-diiodobenzoic acid
CID 87859857
4,5-didecyl-2,3-dihydroxy-6-propoxybenzoic acid
CID 87859114
5-ethylperoxy-2,3,4-triheptyl-6-hydroxybenzoic acid
CID 87860179

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2,3-dihydroxy-6-octylbenzoic acid?
The IUPAC name of 4,5-dichloro-2,3-dihydroxy-6-octylbenzoic acid (CID 87859403) is 4,5-dichloro-2,3-dihydroxy-6-octylbenzoic acid.
What is the SMILES notation for 4,5-dichloro-2,3-dihydroxy-6-octylbenzoic acid?
The canonical SMILES for 4,5-dichloro-2,3-dihydroxy-6-octylbenzoic acid is CCCCCCCCc1c(Cl)c(Cl)c(O)c(O)c1C(=O)O.
What is the InChIKey of 4,5-dichloro-2,3-dihydroxy-6-octylbenzoic acid?
The InChIKey is SHFRLUKUSWLXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl2O4/c1-2-3-4-5-6-7-8-9-10(15(20)21)13(18)14(19)12(17)11(9)16/h18-19H,2-8H2,1H3,(H,20,21).
What are the key properties of 4,5-dichloro-2,3-dihydroxy-6-octylbenzoic acid?
4,5-dichloro-2,3-dihydroxy-6-octylbenzoic acid has a molecular weight of 335.23 g/mol, XLogP of 5.01, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2,3-dihydroxy-6-octylbenzoic acid is sourced from PubChem (CID 87859403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).