(E)-2,3-dichlorooctadec-2-enoic acid

C18H32Cl2O2 — CID 3037345

IUPAC(E)-2,3-dichlorooctadec-2-enoic acid
SMILESCCCCCCCCCCCCCCC/C(Cl)=C(\Cl)C(=O)O
InChIInChI=1S/C18H32Cl2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(19)17(20)18(21)22/h2-15H2,1H3,(H,21,22)/b17-16+
InChIKeyQICODFIJGDIICS-WUKNDPDISA-N
MW351.36 g/mol
LogP7.24
Rot. Bonds15

About (E)-2,3-dichlorooctadec-2-enoic acid

(E)-2,3-dichlorooctadec-2-enoic acid (PubChem CID 3037345) has the molecular formula C18H32Cl2O2 and a molecular weight of 351.36 g/mol. Its IUPAC name is (E)-2,3-dichlorooctadec-2-enoic acid.

Molecular Properties

Compound Name(E)-2,3-dichlorooctadec-2-enoic acid
PubChem CID3037345
Molecular FormulaC18H32Cl2O2
Molecular Weight351.36 g/mol
Exact Mass350.18
IUPAC Name(E)-2,3-dichlorooctadec-2-enoic acid
SMILESCCCCCCCCCCCCCCC/C(Cl)=C(\Cl)C(=O)O
InChIInChI=1S/C18H32Cl2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(19)17(20)18(21)22/h2-15H2,1H3,(H,21,22)/b17-16+
InChIKeyQICODFIJGDIICS-WUKNDPDISA-N
XLogP7.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.36
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

19,20-dichlorooctatriacont-19-ene
CID 141390822
nonadecanoyl chloride
CID 4250939
(2Z)-2-ethylideneicosanoic acid
CID 130276561
icosane;oxalic acid
CID 175691290
(E)-2,3-dioctadecylbut-2-enedioic acid
CID 87238050
2-oxotricosanoic acid
CID 5312932
2-oxoheptadecanoic acid
CID 5312901
2-(heptanoylamino)but-2-enoic acid
CID 54363986
(1,3,5,7,9-13C5)hexadecanoic acid
CID 71309479
docosanoic acid;bis(tetracosanoic acid)
CID 161141504
hexatriacontanoic acid
CID 87094359
tetradecanoic acid
CID 88995416

Frequently Asked Questions

What is the IUPAC name of (E)-2,3-dichlorooctadec-2-enoic acid?
The IUPAC name of (E)-2,3-dichlorooctadec-2-enoic acid (CID 3037345) is (E)-2,3-dichlorooctadec-2-enoic acid.
What is the SMILES notation for (E)-2,3-dichlorooctadec-2-enoic acid?
The canonical SMILES for (E)-2,3-dichlorooctadec-2-enoic acid is CCCCCCCCCCCCCCC/C(Cl)=C(\Cl)C(=O)O.
What is the InChIKey of (E)-2,3-dichlorooctadec-2-enoic acid?
The InChIKey is QICODFIJGDIICS-WUKNDPDISA-N. The full InChI is InChI=1S/C18H32Cl2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(19)17(20)18(21)22/h2-15H2,1H3,(H,21,22)/b17-16+.
What are the key properties of (E)-2,3-dichlorooctadec-2-enoic acid?
(E)-2,3-dichlorooctadec-2-enoic acid has a molecular weight of 351.36 g/mol, XLogP of 7.24, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3-dichlorooctadec-2-enoic acid is sourced from PubChem (CID 3037345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).