16-chlorohexadeca-6,9-diyne

C16H25Cl — CID 15606230

IUPAC16-chlorohexadeca-6,9-diyne
SMILESCCCCCC#CCC#CCCCCCCCl
InChIInChI=1S/C16H25Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-5,8,11-16H2,1H3
InChIKeyOOQPQRFMPOZNFB-UHFFFAOYSA-N
MW252.83 g/mol
LogP5.15
Rot. Bonds8

About 16-chlorohexadeca-6,9-diyne

16-chlorohexadeca-6,9-diyne (PubChem CID 15606230) has the molecular formula C16H25Cl and a molecular weight of 252.83 g/mol. Its IUPAC name is 16-chlorohexadeca-6,9-diyne.

Molecular Properties

Compound Name16-chlorohexadeca-6,9-diyne
PubChem CID15606230
Molecular FormulaC16H25Cl
Molecular Weight252.83 g/mol
Exact Mass252.16
IUPAC Name16-chlorohexadeca-6,9-diyne
SMILESCCCCCC#CCC#CCCCCCCCl
InChIInChI=1S/C16H25Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-5,8,11-16H2,1H3
InChIKeyOOQPQRFMPOZNFB-UHFFFAOYSA-N
XLogP5.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.83
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

icosa-5,8,11-triyne
CID 139696043
heptadeca-4,7,10-triyne
CID 171715223
1-chloropentadeca-5,10-diyne
CID 560942
henicos-8-yne
CID 22224321
henicosa-3,6,9-triyn-1-ol
CID 23255046
1,10-dichlorodec-4-yne
CID 131855831
1-chloropentane;pentadecane
CID 174295582
1-chloropentadecane
CID 20996
1-chlorononane
CID 17185
1-chloropentane;tetracosane
CID 174427484
1-chloropentane;octacosane
CID 174937871
undeca-2,5-diyn-1-amine
CID 19090953

Frequently Asked Questions

What is the IUPAC name of 16-chlorohexadeca-6,9-diyne?
The IUPAC name of 16-chlorohexadeca-6,9-diyne (CID 15606230) is 16-chlorohexadeca-6,9-diyne.
What is the SMILES notation for 16-chlorohexadeca-6,9-diyne?
The canonical SMILES for 16-chlorohexadeca-6,9-diyne is CCCCCC#CCC#CCCCCCCCl.
What is the InChIKey of 16-chlorohexadeca-6,9-diyne?
The InChIKey is OOQPQRFMPOZNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-5,8,11-16H2,1H3.
What are the key properties of 16-chlorohexadeca-6,9-diyne?
16-chlorohexadeca-6,9-diyne has a molecular weight of 252.83 g/mol, XLogP of 5.15, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 16-chlorohexadeca-6,9-diyne is sourced from PubChem (CID 15606230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).