(Z)-octadec-9-enoyl chloride;toluene

C25H41ClO — CID 175284175

IUPAC(Z)-octadec-9-enoyl chloride;toluene
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)Cl.Cc1ccccc1
InChIInChI=1S/C18H33ClO.C7H8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-7-5-3-2-4-6-7/h9-10H,2-8,11-17H2,1H3;2-6H,1H3/b10-9-;
InChIKeyLHFXLXYWTONSNA-KVVVOXFISA-N
MW393.06 g/mol
LogP8.78
Rot. Bonds15

About (Z)-octadec-9-enoyl chloride;toluene

(Z)-octadec-9-enoyl chloride;toluene (PubChem CID 175284175) has the molecular formula C25H41ClO and a molecular weight of 393.06 g/mol. Its IUPAC name is (Z)-octadec-9-enoyl chloride;toluene.

Molecular Properties

Compound Name(Z)-octadec-9-enoyl chloride;toluene
PubChem CID175284175
Molecular FormulaC25H41ClO
Molecular Weight393.06 g/mol
Exact Mass392.28
IUPAC Name(Z)-octadec-9-enoyl chloride;toluene
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)Cl.Cc1ccccc1
InChIInChI=1S/C18H33ClO.C7H8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-7-5-3-2-4-6-7/h9-10H,2-8,11-17H2,1H3;2-6H,1H3/b10-9-;
InChIKeyLHFXLXYWTONSNA-KVVVOXFISA-N
XLogP8.78
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.06
LogP ≤ 58.78
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

octanoyl chloride;toluene
CID 175179204
(E)-hexadec-9-enoyl chloride
CID 6272807
hexadec-9-enoyl chloride
CID 5109845
(Z)-octadec-6-enoyl chloride
CID 87496565
(Z)-heptadec-10-enoyl chloride
CID 14430044
(11Z,14Z)-icosa-11,14-dienoyl chloride
CID 124636194
(Z)-octadec-9-enoyl chloride;dihydrochloride
CID 141041572
(Z)-octadec-9-enoyl chloride;pyridine
CID 159292084
(5E,8E,11E)-icosa-5,8,11-trienoyl chloride
CID 90092049
benzene;hexanoyl chloride
CID 174698331
benzoic acid;tris(octadec-9-enoic acid)
CID 161443012
(Z)-N-phenyloctadec-9-enamide
CID 5354590

Frequently Asked Questions

What is the IUPAC name of (Z)-octadec-9-enoyl chloride;toluene?
The IUPAC name of (Z)-octadec-9-enoyl chloride;toluene (CID 175284175) is (Z)-octadec-9-enoyl chloride;toluene.
What is the SMILES notation for (Z)-octadec-9-enoyl chloride;toluene?
The canonical SMILES for (Z)-octadec-9-enoyl chloride;toluene is CCCCCCCC/C=C\CCCCCCCC(=O)Cl.Cc1ccccc1.
What is the InChIKey of (Z)-octadec-9-enoyl chloride;toluene?
The InChIKey is LHFXLXYWTONSNA-KVVVOXFISA-N. The full InChI is InChI=1S/C18H33ClO.C7H8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-7-5-3-2-4-6-7/h9-10H,2-8,11-17H2,1H3;2-6H,1H3/b10-9-;.
What are the key properties of (Z)-octadec-9-enoyl chloride;toluene?
(Z)-octadec-9-enoyl chloride;toluene has a molecular weight of 393.06 g/mol, XLogP of 8.78, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-octadec-9-enoyl chloride;toluene is sourced from PubChem (CID 175284175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).