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

C12H14Cl2O4 — CID 606098

IUPAC3,5-dichloro-2,4-dihydroxy-6-pentylbenzoic acid
SMILESCCCCCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O
InChIInChI=1S/C12H14Cl2O4/c1-2-3-4-5-6-7(12(17)18)10(15)9(14)11(16)8(6)13/h15-16H,2-5H2,1H3,(H,17,18)
InChIKeyNFASENGEDPDADX-UHFFFAOYSA-N
MW293.15 g/mol
LogP3.84
Rot. Bonds5

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

3,5-dichloro-2,4-dihydroxy-6-pentylbenzoic acid (PubChem CID 606098) has the molecular formula C12H14Cl2O4 and a molecular weight of 293.15 g/mol. Its IUPAC name is 3,5-dichloro-2,4-dihydroxy-6-pentylbenzoic acid.

Molecular Properties

Compound Name3,5-dichloro-2,4-dihydroxy-6-pentylbenzoic acid
PubChem CID606098
Molecular FormulaC12H14Cl2O4
Molecular Weight293.15 g/mol
Exact Mass292.03
IUPAC Name3,5-dichloro-2,4-dihydroxy-6-pentylbenzoic acid
SMILESCCCCCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O
InChIInChI=1S/C12H14Cl2O4/c1-2-3-4-5-6-7(12(17)18)10(15)9(14)11(16)8(6)13/h15-16H,2-5H2,1H3,(H,17,18)
InChIKeyNFASENGEDPDADX-UHFFFAOYSA-N
XLogP3.84
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.15
LogP ≤ 53.84
H-Bond Donors ≤ 53
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 3,5-dichloro-2,4-dihydroxy-6-pentylbenzoic acid?
The IUPAC name of 3,5-dichloro-2,4-dihydroxy-6-pentylbenzoic acid (CID 606098) is 3,5-dichloro-2,4-dihydroxy-6-pentylbenzoic acid.
What is the SMILES notation for 3,5-dichloro-2,4-dihydroxy-6-pentylbenzoic acid?
The canonical SMILES for 3,5-dichloro-2,4-dihydroxy-6-pentylbenzoic acid is CCCCCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O.
What is the InChIKey of 3,5-dichloro-2,4-dihydroxy-6-pentylbenzoic acid?
The InChIKey is NFASENGEDPDADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2O4/c1-2-3-4-5-6-7(12(17)18)10(15)9(14)11(16)8(6)13/h15-16H,2-5H2,1H3,(H,17,18).
What are the key properties of 3,5-dichloro-2,4-dihydroxy-6-pentylbenzoic acid?
3,5-dichloro-2,4-dihydroxy-6-pentylbenzoic acid has a molecular weight of 293.15 g/mol, XLogP of 3.84, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2,4-dihydroxy-6-pentylbenzoic acid is sourced from PubChem (CID 606098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).