2,3,4,18-tetrachlorooctadecanoic acid

C18H32Cl4O2 — CID 118195492

IUPAC2,3,4,18-tetrachlorooctadecanoic acid
SMILESO=C(O)C(Cl)C(Cl)C(Cl)CCCCCCCCCCCCCCCl
InChIInChI=1S/C18H32Cl4O2/c19-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15(20)16(21)17(22)18(23)24/h15-17H,1-14H2,(H,23,24)
InChIKeyJJYFYZYJVWTMCF-UHFFFAOYSA-N
MW422.26 g/mol
LogP7.20
Rot. Bonds17

About 2,3,4,18-tetrachlorooctadecanoic acid

2,3,4,18-tetrachlorooctadecanoic acid (PubChem CID 118195492) has the molecular formula C18H32Cl4O2 and a molecular weight of 422.26 g/mol. Its IUPAC name is 2,3,4,18-tetrachlorooctadecanoic acid.

Molecular Properties

Compound Name2,3,4,18-tetrachlorooctadecanoic acid
PubChem CID118195492
Molecular FormulaC18H32Cl4O2
Molecular Weight422.26 g/mol
Exact Mass420.12
IUPAC Name2,3,4,18-tetrachlorooctadecanoic acid
SMILESO=C(O)C(Cl)C(Cl)C(Cl)CCCCCCCCCCCCCCCl
InChIInChI=1S/C18H32Cl4O2/c19-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15(20)16(21)17(22)18(23)24/h15-17H,1-14H2,(H,23,24)
InChIKeyJJYFYZYJVWTMCF-UHFFFAOYSA-N
XLogP7.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.26
LogP ≤ 57.20
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

3,4,18-trichloro-2-methyloctadecanoic acid
CID 87906411
2,3,9-trichlorononane-1,1-diol
CID 118275866
1,1,2,3,7-pentachloroheptane
CID 90233122
12-chloro-2-(1-chloropropyl)dodecanoic acid
CID 139755597
2-amino-6-chlorohexanoic acid
CID 14059993
1,2,15-trichloropentadecane-1-sulfonic acid
CID 87485240
2-(6-chlorohexyl)icosanoic acid
CID 175197991
3,4-bis(8-chlorooctyl)hexanedioic acid
CID 89262302
1,5,6,7,8,9-hexachlorodecane
CID 88737349
trimethoxy-(2,3,8-trichloro-1-fluorooctyl)silane
CID 175038963
2-(1,2-dichloroundecyl)butanedioic acid
CID 14325592
methyl 2,8-dichlorooctanoate
CID 175529720

Frequently Asked Questions

What is the IUPAC name of 2,3,4,18-tetrachlorooctadecanoic acid?
The IUPAC name of 2,3,4,18-tetrachlorooctadecanoic acid (CID 118195492) is 2,3,4,18-tetrachlorooctadecanoic acid.
What is the SMILES notation for 2,3,4,18-tetrachlorooctadecanoic acid?
The canonical SMILES for 2,3,4,18-tetrachlorooctadecanoic acid is O=C(O)C(Cl)C(Cl)C(Cl)CCCCCCCCCCCCCCCl.
What is the InChIKey of 2,3,4,18-tetrachlorooctadecanoic acid?
The InChIKey is JJYFYZYJVWTMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32Cl4O2/c19-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15(20)16(21)17(22)18(23)24/h15-17H,1-14H2,(H,23,24).
What are the key properties of 2,3,4,18-tetrachlorooctadecanoic acid?
2,3,4,18-tetrachlorooctadecanoic acid has a molecular weight of 422.26 g/mol, XLogP of 7.20, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,18-tetrachlorooctadecanoic acid is sourced from PubChem (CID 118195492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).