1-chloropentane;2,3,5-trichloro-6-hydroxybenzoic acid

C12H14Cl4O3 — CID 175404331

IUPAC1-chloropentane;2,3,5-trichloro-6-hydroxybenzoic acid
SMILESCCCCCCl.O=C(O)c1c(O)c(Cl)cc(Cl)c1Cl
InChIInChI=1S/C7H3Cl3O3.C5H11Cl/c8-2-1-3(9)6(11)4(5(2)10)7(12)13;1-2-3-4-5-6/h1,11H,(H,12,13);2-5H2,1H3
InChIKeyVKVGWNWCMMWVQY-UHFFFAOYSA-N
MW348.05 g/mol
LogP5.47
Rot. Bonds4

About 1-chloropentane;2,3,5-trichloro-6-hydroxybenzoic acid

1-chloropentane;2,3,5-trichloro-6-hydroxybenzoic acid (PubChem CID 175404331) has the molecular formula C12H14Cl4O3 and a molecular weight of 348.05 g/mol. Its IUPAC name is 1-chloropentane;2,3,5-trichloro-6-hydroxybenzoic acid.

Molecular Properties

Compound Name1-chloropentane;2,3,5-trichloro-6-hydroxybenzoic acid
PubChem CID175404331
Molecular FormulaC12H14Cl4O3
Molecular Weight348.05 g/mol
Exact Mass345.97
IUPAC Name1-chloropentane;2,3,5-trichloro-6-hydroxybenzoic acid
SMILESCCCCCCl.O=C(O)c1c(O)c(Cl)cc(Cl)c1Cl
InChIInChI=1S/C7H3Cl3O3.C5H11Cl/c8-2-1-3(9)6(11)4(5(2)10)7(12)13;1-2-3-4-5-6/h1,11H,(H,12,13);2-5H2,1H3
InChIKeyVKVGWNWCMMWVQY-UHFFFAOYSA-N
XLogP5.47
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.05
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

octadecyl 2,3,5-trichloro-6-hydroxybenzoate
CID 19774826
3,5-dichloro-2,4-dihydroxy-6-pentylbenzoic acid
CID 606098
1-chloropentane;propan-2-one
CID 174417344
4,5-dichloro-2,3-dihydroxy-6-octylbenzoic acid
CID 87859403
(4-ethylphenyl)-[4-(2,3,5-trichloro-6-hydroxybenzoyl)piperazin-1-yl]methanone
CID 112821217
2,3,4-triheptoxy-5-hexoxy-6-hydroxybenzoic acid
CID 87860666
2-hydroxy-4,5,6-tri(nonoxy)-3-pentoxybenzoic acid
CID 87860844
5-decoxy-2,3,4-trihexoxy-6-hydroxybenzoic acid
CID 87860478
(3-ethylpiperidin-1-yl)-(2,3,5-trichloro-6-hydroxyphenyl)methanone
CID 112821470
2-aminoacetic acid;1-chloropentane;phthalic acid
CID 175042010
1-chloropentane;tetracosanoic acid
CID 174847534
1-chloropentane;decanoic acid
CID 174719935

Frequently Asked Questions

What is the IUPAC name of 1-chloropentane;2,3,5-trichloro-6-hydroxybenzoic acid?
The IUPAC name of 1-chloropentane;2,3,5-trichloro-6-hydroxybenzoic acid (CID 175404331) is 1-chloropentane;2,3,5-trichloro-6-hydroxybenzoic acid.
What is the SMILES notation for 1-chloropentane;2,3,5-trichloro-6-hydroxybenzoic acid?
The canonical SMILES for 1-chloropentane;2,3,5-trichloro-6-hydroxybenzoic acid is CCCCCCl.O=C(O)c1c(O)c(Cl)cc(Cl)c1Cl.
What is the InChIKey of 1-chloropentane;2,3,5-trichloro-6-hydroxybenzoic acid?
The InChIKey is VKVGWNWCMMWVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Cl3O3.C5H11Cl/c8-2-1-3(9)6(11)4(5(2)10)7(12)13;1-2-3-4-5-6/h1,11H,(H,12,13);2-5H2,1H3.
What are the key properties of 1-chloropentane;2,3,5-trichloro-6-hydroxybenzoic acid?
1-chloropentane;2,3,5-trichloro-6-hydroxybenzoic acid has a molecular weight of 348.05 g/mol, XLogP of 5.47, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropentane;2,3,5-trichloro-6-hydroxybenzoic acid is sourced from PubChem (CID 175404331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).