2-(2,4,5-trichlorophenyl)tridecanoic acid

C19H27Cl3O2 — CID 70563348

IUPAC2-(2,4,5-trichlorophenyl)tridecanoic acid
SMILESCCCCCCCCCCCC(C(=O)O)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C19H27Cl3O2/c1-2-3-4-5-6-7-8-9-10-11-14(19(23)24)15-12-17(21)18(22)13-16(15)20/h12-14H,2-11H2,1H3,(H,23,24)
InChIKeyZYPBLOGXRPTUQS-UHFFFAOYSA-N
MW393.78 g/mol
LogP7.74
Rot. Bonds12

About 2-(2,4,5-trichlorophenyl)tridecanoic acid

2-(2,4,5-trichlorophenyl)tridecanoic acid (PubChem CID 70563348) has the molecular formula C19H27Cl3O2 and a molecular weight of 393.78 g/mol. Its IUPAC name is 2-(2,4,5-trichlorophenyl)tridecanoic acid.

Molecular Properties

Compound Name2-(2,4,5-trichlorophenyl)tridecanoic acid
PubChem CID70563348
Molecular FormulaC19H27Cl3O2
Molecular Weight393.78 g/mol
Exact Mass392.11
IUPAC Name2-(2,4,5-trichlorophenyl)tridecanoic acid
SMILESCCCCCCCCCCCC(C(=O)O)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C19H27Cl3O2/c1-2-3-4-5-6-7-8-9-10-11-14(19(23)24)15-12-17(21)18(22)13-16(15)20/h12-14H,2-11H2,1H3,(H,23,24)
InChIKeyZYPBLOGXRPTUQS-UHFFFAOYSA-N
XLogP7.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.78
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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2-(2-fluorophenyl)heptanoic acid
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2-(2-ethoxyphenyl)octanoic acid
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2-(2-amino-5-methoxyphenyl)octanoic acid
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2-[3-(1-carboxyundecyl)anthracen-2-yl]-6,7-dioxododecanoic acid
CID 137441055
2-(2,5-dioxopyrrol-1-yl)octanoic acid
CID 21116846
2-(2,5-dioxopyrrol-1-yl)undecanoic acid
CID 18477222
2-(2-amino-3-methylphenyl)decanoic acid
CID 106987425
2-(2-amino-3-fluorophenyl)decanoic acid
CID 106820197
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CID 69480674

Frequently Asked Questions

What is the IUPAC name of 2-(2,4,5-trichlorophenyl)tridecanoic acid?
The IUPAC name of 2-(2,4,5-trichlorophenyl)tridecanoic acid (CID 70563348) is 2-(2,4,5-trichlorophenyl)tridecanoic acid.
What is the SMILES notation for 2-(2,4,5-trichlorophenyl)tridecanoic acid?
The canonical SMILES for 2-(2,4,5-trichlorophenyl)tridecanoic acid is CCCCCCCCCCCC(C(=O)O)c1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 2-(2,4,5-trichlorophenyl)tridecanoic acid?
The InChIKey is ZYPBLOGXRPTUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27Cl3O2/c1-2-3-4-5-6-7-8-9-10-11-14(19(23)24)15-12-17(21)18(22)13-16(15)20/h12-14H,2-11H2,1H3,(H,23,24).
What are the key properties of 2-(2,4,5-trichlorophenyl)tridecanoic acid?
2-(2,4,5-trichlorophenyl)tridecanoic acid has a molecular weight of 393.78 g/mol, XLogP of 7.74, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,5-trichlorophenyl)tridecanoic acid is sourced from PubChem (CID 70563348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).