6-chlorohex-1-en-4-yne

C6H7Cl — CID 12714012

IUPAC6-chlorohex-1-en-4-yne
SMILESC=CCC#CCCl
InChIInChI=1S/C6H7Cl/c1-2-3-4-5-6-7/h2H,1,3,6H2
InChIKeyDOIKWBIFJYARLX-UHFFFAOYSA-N
MW114.58 g/mol
LogP1.80
Rot. Bonds1

About 6-chlorohex-1-en-4-yne

6-chlorohex-1-en-4-yne (PubChem CID 12714012) has the molecular formula C6H7Cl and a molecular weight of 114.58 g/mol. Its IUPAC name is 6-chlorohex-1-en-4-yne.

Molecular Properties

Compound Name6-chlorohex-1-en-4-yne
PubChem CID12714012
Molecular FormulaC6H7Cl
Molecular Weight114.58 g/mol
Exact Mass114.02
IUPAC Name6-chlorohex-1-en-4-yne
SMILESC=CCC#CCCl
InChIInChI=1S/C6H7Cl/c1-2-3-4-5-6-7/h2H,1,3,6H2
InChIKeyDOIKWBIFJYARLX-UHFFFAOYSA-N
XLogP1.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.58
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(NZ)-N-hex-5-en-2-ynylidenehydroxylamine
CID 102407485
3-chloroprop-1-ynyl-ethenyl-dimethylsilane
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6-methoxy-6-methylhept-1-en-4-yne
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N-[(E)-1-fluoroprop-1-enyl]hex-5-en-2-yn-1-amine
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benzene;but-3-enenitrile
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3-chloroprop-1-ene;prop-1-ene;hydrochloride
CID 173189425
3-chloroprop-1-ene;N-methylmethanamine
CID 19802160
3-chloroprop-1-ene;dimethylsilane
CID 173453388
1-pent-4-en-1-ynyl-4-(trifluoromethyl)benzene
CID 166522966
palladium;prop-2-en-1-ol
CID 174738177
CID 173241572
CID 173241572
CID 173451818
CID 173451818

Frequently Asked Questions

What is the IUPAC name of 6-chlorohex-1-en-4-yne?
The IUPAC name of 6-chlorohex-1-en-4-yne (CID 12714012) is 6-chlorohex-1-en-4-yne.
What is the SMILES notation for 6-chlorohex-1-en-4-yne?
The canonical SMILES for 6-chlorohex-1-en-4-yne is C=CCC#CCCl.
What is the InChIKey of 6-chlorohex-1-en-4-yne?
The InChIKey is DOIKWBIFJYARLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7Cl/c1-2-3-4-5-6-7/h2H,1,3,6H2.
What are the key properties of 6-chlorohex-1-en-4-yne?
6-chlorohex-1-en-4-yne has a molecular weight of 114.58 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chlorohex-1-en-4-yne is sourced from PubChem (CID 12714012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).