hept-3-yne;hydrochloride

C7H13Cl — CID 142248986

IUPAChept-3-yne;hydrochloride
SMILESCCC#CCCC.Cl
InChIInChI=1S/C7H12.ClH/c1-3-5-7-6-4-2;/h3-5H2,1-2H3;1H
InChIKeyQWXZFOLZXKQURE-UHFFFAOYSA-N
MW132.63 g/mol
LogP2.62
Rot. Bonds1

About hept-3-yne;hydrochloride

hept-3-yne;hydrochloride (PubChem CID 142248986) has the molecular formula C7H13Cl and a molecular weight of 132.63 g/mol. Its IUPAC name is hept-3-yne;hydrochloride.

Molecular Properties

Compound Namehept-3-yne;hydrochloride
PubChem CID142248986
Molecular FormulaC7H13Cl
Molecular Weight132.63 g/mol
Exact Mass132.07
IUPAC Namehept-3-yne;hydrochloride
SMILESCCC#CCCC.Cl
InChIInChI=1S/C7H12.ClH/c1-3-5-7-6-4-2;/h3-5H2,1-2H3;1H
InChIKeyQWXZFOLZXKQURE-UHFFFAOYSA-N
XLogP2.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.63
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hept-3-yne;hydrochloride?
The IUPAC name of hept-3-yne;hydrochloride (CID 142248986) is hept-3-yne;hydrochloride.
What is the SMILES notation for hept-3-yne;hydrochloride?
The canonical SMILES for hept-3-yne;hydrochloride is CCC#CCCC.Cl.
What is the InChIKey of hept-3-yne;hydrochloride?
The InChIKey is QWXZFOLZXKQURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12.ClH/c1-3-5-7-6-4-2;/h3-5H2,1-2H3;1H.
What are the key properties of hept-3-yne;hydrochloride?
hept-3-yne;hydrochloride has a molecular weight of 132.63 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hept-3-yne;hydrochloride is sourced from PubChem (CID 142248986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).