(E)-3-heptylundec-2-enoyl chloride

C18H33ClO — CID 178067442

IUPAC(E)-3-heptylundec-2-enoyl chloride
SMILESCCCCCCCC/C(=C/C(=O)Cl)CCCCCCC
InChIInChI=1S/C18H33ClO/c1-3-5-7-9-11-13-15-17(16-18(19)20)14-12-10-8-6-4-2/h16H,3-15H2,1-2H3/b17-16+
InChIKeyNKUYKCOUQIVBGV-WUKNDPDISA-N
MW300.91 g/mol
LogP6.79
Rot. Bonds14

About (E)-3-heptylundec-2-enoyl chloride

(E)-3-heptylundec-2-enoyl chloride (PubChem CID 178067442) has the molecular formula C18H33ClO and a molecular weight of 300.91 g/mol. Its IUPAC name is (E)-3-heptylundec-2-enoyl chloride.

Molecular Properties

Compound Name(E)-3-heptylundec-2-enoyl chloride
PubChem CID178067442
Molecular FormulaC18H33ClO
Molecular Weight300.91 g/mol
Exact Mass300.22
IUPAC Name(E)-3-heptylundec-2-enoyl chloride
SMILESCCCCCCCC/C(=C/C(=O)Cl)CCCCCCC
InChIInChI=1S/C18H33ClO/c1-3-5-7-9-11-13-15-17(16-18(19)20)14-12-10-8-6-4-2/h16H,3-15H2,1-2H3/b17-16+
InChIKeyNKUYKCOUQIVBGV-WUKNDPDISA-N
XLogP6.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.91
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-heptylundec-2-enoic acid
CID 176810825
3-pentyloct-2-enoic acid
CID 89457435
(E)-3-propylnon-2-enoic acid
CID 176810822
ethyl 3-decyltridec-2-enoate
CID 170650468
nonadecanoyl chloride
CID 4250939
ethyl 3-pentyloct-2-enoate
CID 13147032
(E)-3-ethylundec-2-enoic acid
CID 19989078
(Z)-3-[(E)-dodec-4-enyl]nonadec-2-enoic acid
CID 118870209
6-ethylidenehexadecane
CID 169207706
N-hydroxytridecanamide
CID 14122613
sodium;bis(dodecanoyl chloride);hydride
CID 175516799
4-hexyldec-3-enal
CID 122396286

Frequently Asked Questions

What is the IUPAC name of (E)-3-heptylundec-2-enoyl chloride?
The IUPAC name of (E)-3-heptylundec-2-enoyl chloride (CID 178067442) is (E)-3-heptylundec-2-enoyl chloride.
What is the SMILES notation for (E)-3-heptylundec-2-enoyl chloride?
The canonical SMILES for (E)-3-heptylundec-2-enoyl chloride is CCCCCCCC/C(=C/C(=O)Cl)CCCCCCC.
What is the InChIKey of (E)-3-heptylundec-2-enoyl chloride?
The InChIKey is NKUYKCOUQIVBGV-WUKNDPDISA-N. The full InChI is InChI=1S/C18H33ClO/c1-3-5-7-9-11-13-15-17(16-18(19)20)14-12-10-8-6-4-2/h16H,3-15H2,1-2H3/b17-16+.
What are the key properties of (E)-3-heptylundec-2-enoyl chloride?
(E)-3-heptylundec-2-enoyl chloride has a molecular weight of 300.91 g/mol, XLogP of 6.79, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-heptylundec-2-enoyl chloride is sourced from PubChem (CID 178067442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).