methyl (E)-12,13-dichlorooctadec-9-enoate

C19H34Cl2O2 — CID 6442317

IUPACmethyl (E)-12,13-dichlorooctadec-9-enoate
SMILESCCCCCC(Cl)C(Cl)C/C=C/CCCCCCCC(=O)OC
InChIInChI=1S/C19H34Cl2O2/c1-3-4-11-14-17(20)18(21)15-12-9-7-5-6-8-10-13-16-19(22)23-2/h9,12,17-18H,3-8,10-11,13-16H2,1-2H3/b12-9+
InChIKeyBKMMQENVVOQVGE-FMIVXFBMSA-N
MW365.39 g/mol
LogP6.63
Rot. Bonds15

About methyl (E)-12,13-dichlorooctadec-9-enoate

methyl (E)-12,13-dichlorooctadec-9-enoate (PubChem CID 6442317) has the molecular formula C19H34Cl2O2 and a molecular weight of 365.39 g/mol. Its IUPAC name is methyl (E)-12,13-dichlorooctadec-9-enoate.

Molecular Properties

Compound Namemethyl (E)-12,13-dichlorooctadec-9-enoate
PubChem CID6442317
Molecular FormulaC19H34Cl2O2
Molecular Weight365.39 g/mol
Exact Mass364.19
IUPAC Namemethyl (E)-12,13-dichlorooctadec-9-enoate
SMILESCCCCCC(Cl)C(Cl)C/C=C/CCCCCCCC(=O)OC
InChIInChI=1S/C19H34Cl2O2/c1-3-4-11-14-17(20)18(21)15-12-9-7-5-6-8-10-13-16-19(22)23-2/h9,12,17-18H,3-8,10-11,13-16H2,1-2H3/b12-9+
InChIKeyBKMMQENVVOQVGE-FMIVXFBMSA-N
XLogP6.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.39
LogP ≤ 56.63
H-Bond Donors ≤ 50
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-12,13-dichlorooctadec-9-enoate?
The IUPAC name of methyl (E)-12,13-dichlorooctadec-9-enoate (CID 6442317) is methyl (E)-12,13-dichlorooctadec-9-enoate.
What is the SMILES notation for methyl (E)-12,13-dichlorooctadec-9-enoate?
The canonical SMILES for methyl (E)-12,13-dichlorooctadec-9-enoate is CCCCCC(Cl)C(Cl)C/C=C/CCCCCCCC(=O)OC.
What is the InChIKey of methyl (E)-12,13-dichlorooctadec-9-enoate?
The InChIKey is BKMMQENVVOQVGE-FMIVXFBMSA-N. The full InChI is InChI=1S/C19H34Cl2O2/c1-3-4-11-14-17(20)18(21)15-12-9-7-5-6-8-10-13-16-19(22)23-2/h9,12,17-18H,3-8,10-11,13-16H2,1-2H3/b12-9+.
What are the key properties of methyl (E)-12,13-dichlorooctadec-9-enoate?
methyl (E)-12,13-dichlorooctadec-9-enoate has a molecular weight of 365.39 g/mol, XLogP of 6.63, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-12,13-dichlorooctadec-9-enoate is sourced from PubChem (CID 6442317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).