3,4,18-trichloro-2-methyloctadecanoic acid

C19H35Cl3O2 — CID 87906411

IUPAC3,4,18-trichloro-2-methyloctadecanoic acid
SMILESCC(C(=O)O)C(Cl)C(Cl)CCCCCCCCCCCCCCCl
InChIInChI=1S/C19H35Cl3O2/c1-16(19(23)24)18(22)17(21)14-12-10-8-6-4-2-3-5-7-9-11-13-15-20/h16-18H,2-15H2,1H3,(H,23,24)
InChIKeyKBQSDQLRDRJEGY-UHFFFAOYSA-N
MW401.85 g/mol
LogP7.23
Rot. Bonds17

About 3,4,18-trichloro-2-methyloctadecanoic acid

3,4,18-trichloro-2-methyloctadecanoic acid (PubChem CID 87906411) has the molecular formula C19H35Cl3O2 and a molecular weight of 401.85 g/mol. Its IUPAC name is 3,4,18-trichloro-2-methyloctadecanoic acid.

Molecular Properties

Compound Name3,4,18-trichloro-2-methyloctadecanoic acid
PubChem CID87906411
Molecular FormulaC19H35Cl3O2
Molecular Weight401.85 g/mol
Exact Mass400.17
IUPAC Name3,4,18-trichloro-2-methyloctadecanoic acid
SMILESCC(C(=O)O)C(Cl)C(Cl)CCCCCCCCCCCCCCCl
InChIInChI=1S/C19H35Cl3O2/c1-16(19(23)24)18(22)17(21)14-12-10-8-6-4-2-3-5-7-9-11-13-15-20/h16-18H,2-15H2,1H3,(H,23,24)
InChIKeyKBQSDQLRDRJEGY-UHFFFAOYSA-N
XLogP7.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.85
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 118275866
12-chloro-2-(1-chloropropyl)dodecanoic acid
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1,5,6,7,8,9-hexachlorodecane
CID 88737349
2,3,14,15-tetramethylhexadecanedioic acid
CID 101494126
2-(6-chlorohexyl)icosanoic acid
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trimethoxy-(2,3,8-trichloro-1-fluorooctyl)silane
CID 175038963
10-chlorodecan-2-ol
CID 139625659
(2R)-9-chlorononan-2-ol
CID 139766902
2-(1,2-dichloroundecyl)butanedioic acid
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(2S)-5-chloro-3-hydroxy-2-methylpentanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3,4,18-trichloro-2-methyloctadecanoic acid?
The IUPAC name of 3,4,18-trichloro-2-methyloctadecanoic acid (CID 87906411) is 3,4,18-trichloro-2-methyloctadecanoic acid.
What is the SMILES notation for 3,4,18-trichloro-2-methyloctadecanoic acid?
The canonical SMILES for 3,4,18-trichloro-2-methyloctadecanoic acid is CC(C(=O)O)C(Cl)C(Cl)CCCCCCCCCCCCCCCl.
What is the InChIKey of 3,4,18-trichloro-2-methyloctadecanoic acid?
The InChIKey is KBQSDQLRDRJEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35Cl3O2/c1-16(19(23)24)18(22)17(21)14-12-10-8-6-4-2-3-5-7-9-11-13-15-20/h16-18H,2-15H2,1H3,(H,23,24).
What are the key properties of 3,4,18-trichloro-2-methyloctadecanoic acid?
3,4,18-trichloro-2-methyloctadecanoic acid has a molecular weight of 401.85 g/mol, XLogP of 7.23, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,18-trichloro-2-methyloctadecanoic acid is sourced from PubChem (CID 87906411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).