hept-6-en-4-ynoyl chloride

C7H7ClO — CID 155621809

IUPAChept-6-en-4-ynoyl chloride
SMILESC=CC#CCCC(=O)Cl
InChIInChI=1S/C7H7ClO/c1-2-3-4-5-6-7(8)9/h2H,1,5-6H2
InChIKeyZTTGHDVZBPOUBD-UHFFFAOYSA-N
MW142.58 g/mol
LogP1.72
Rot. Bonds2

About hept-6-en-4-ynoyl chloride

hept-6-en-4-ynoyl chloride (PubChem CID 155621809) has the molecular formula C7H7ClO and a molecular weight of 142.58 g/mol. Its IUPAC name is hept-6-en-4-ynoyl chloride.

Molecular Properties

Compound Namehept-6-en-4-ynoyl chloride
PubChem CID155621809
Molecular FormulaC7H7ClO
Molecular Weight142.58 g/mol
Exact Mass142.02
IUPAC Namehept-6-en-4-ynoyl chloride
SMILESC=CC#CCCC(=O)Cl
InChIInChI=1S/C7H7ClO/c1-2-3-4-5-6-7(8)9/h2H,1,5-6H2
InChIKeyZTTGHDVZBPOUBD-UHFFFAOYSA-N
XLogP1.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.58
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hept-6-en-4-ynoyl chloride?
The IUPAC name of hept-6-en-4-ynoyl chloride (CID 155621809) is hept-6-en-4-ynoyl chloride.
What is the SMILES notation for hept-6-en-4-ynoyl chloride?
The canonical SMILES for hept-6-en-4-ynoyl chloride is C=CC#CCCC(=O)Cl.
What is the InChIKey of hept-6-en-4-ynoyl chloride?
The InChIKey is ZTTGHDVZBPOUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClO/c1-2-3-4-5-6-7(8)9/h2H,1,5-6H2.
What are the key properties of hept-6-en-4-ynoyl chloride?
hept-6-en-4-ynoyl chloride has a molecular weight of 142.58 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hept-6-en-4-ynoyl chloride is sourced from PubChem (CID 155621809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).