octadeca-8,10-diynoyl chloride

C18H27ClO — CID 87770394

IUPACoctadeca-8,10-diynoyl chloride
SMILESCCCCCCCC#CC#CCCCCCCC(=O)Cl
InChIInChI=1S/C18H27ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-7,12-17H2,1H3
InChIKeyJLPRNHFQMITLHV-UHFFFAOYSA-N
MW294.87 g/mol
LogP5.46
Rot. Bonds11

About octadeca-8,10-diynoyl chloride

octadeca-8,10-diynoyl chloride (PubChem CID 87770394) has the molecular formula C18H27ClO and a molecular weight of 294.87 g/mol. Its IUPAC name is octadeca-8,10-diynoyl chloride.

Molecular Properties

Compound Nameoctadeca-8,10-diynoyl chloride
PubChem CID87770394
Molecular FormulaC18H27ClO
Molecular Weight294.87 g/mol
Exact Mass294.18
IUPAC Nameoctadeca-8,10-diynoyl chloride
SMILESCCCCCCCC#CC#CCCCCCCC(=O)Cl
InChIInChI=1S/C18H27ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-7,12-17H2,1H3
InChIKeyJLPRNHFQMITLHV-UHFFFAOYSA-N
XLogP5.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.87
LogP ≤ 55.46
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

nonadecanoyl chloride
CID 4250939
hexacosa-11,13-diynoic acid
CID 71349846
pentacosa-6,8-diynoic acid
CID 101012403
hentriaconta-12,14-diynoic acid
CID 134916943
octadeca-8,10-diynoic acid
CID 5312666
heptadeca-6,8-diynoic acid
CID 86161368
nonadeca-10,12-diynoic acid
CID 89160943
docosa-4,6-diynoic acid
CID 155657987
acetylene;pentacosa-10,12-diynoic acid
CID 157131898
sodium;bis(dodecanoyl chloride);hydride
CID 175516799
cyclohexane;octanoyl chloride
CID 175478267
zinc bis(octadeca-5,7-diynoate)
CID 21264952

Frequently Asked Questions

What is the IUPAC name of octadeca-8,10-diynoyl chloride?
The IUPAC name of octadeca-8,10-diynoyl chloride (CID 87770394) is octadeca-8,10-diynoyl chloride.
What is the SMILES notation for octadeca-8,10-diynoyl chloride?
The canonical SMILES for octadeca-8,10-diynoyl chloride is CCCCCCCC#CC#CCCCCCCC(=O)Cl.
What is the InChIKey of octadeca-8,10-diynoyl chloride?
The InChIKey is JLPRNHFQMITLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-7,12-17H2,1H3.
What are the key properties of octadeca-8,10-diynoyl chloride?
octadeca-8,10-diynoyl chloride has a molecular weight of 294.87 g/mol, XLogP of 5.46, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for octadeca-8,10-diynoyl chloride is sourced from PubChem (CID 87770394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).