pent-2-yne;hydrochloride

C5H9Cl — CID 141089302

IUPACpent-2-yne;hydrochloride
SMILESCC#CCC.Cl
InChIInChI=1S/C5H8.ClH/c1-3-5-4-2;/h3H2,1-2H3;1H
InChIKeyHRRSVPPCRKKIEP-UHFFFAOYSA-N
MW104.58 g/mol
LogP1.84
Rot. Bonds

About pent-2-yne;hydrochloride

pent-2-yne;hydrochloride (PubChem CID 141089302) has the molecular formula C5H9Cl and a molecular weight of 104.58 g/mol. Its IUPAC name is pent-2-yne;hydrochloride.

Molecular Properties

Compound Namepent-2-yne;hydrochloride
PubChem CID141089302
Molecular FormulaC5H9Cl
Molecular Weight104.58 g/mol
Exact Mass104.04
IUPAC Namepent-2-yne;hydrochloride
SMILESCC#CCC.Cl
InChIInChI=1S/C5H8.ClH/c1-3-5-4-2;/h3H2,1-2H3;1H
InChIKeyHRRSVPPCRKKIEP-UHFFFAOYSA-N
XLogP1.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.58
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-Pentyne
CID 12309
2-Hexyne
CID 33629
2-Pentyne
CID 12310
3-Hexyne
CID 13568
3,5-Octadiyne
CID 140066
4-Octyne
CID 16029
Hept-3-yne
CID 75755
Hept-2-yne
CID 14245
2,6-Octadiyne
CID 136585
4,6-Decadiyne
CID 140067
3,5-Nonadiyne
CID 185922
1,5-Heptadiyne
CID 561096

Frequently Asked Questions

What is the IUPAC name of pent-2-yne;hydrochloride?
The IUPAC name of pent-2-yne;hydrochloride (CID 141089302) is pent-2-yne;hydrochloride.
What is the SMILES notation for pent-2-yne;hydrochloride?
The canonical SMILES for pent-2-yne;hydrochloride is CC#CCC.Cl.
What is the InChIKey of pent-2-yne;hydrochloride?
The InChIKey is HRRSVPPCRKKIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8.ClH/c1-3-5-4-2;/h3H2,1-2H3;1H.
What are the key properties of pent-2-yne;hydrochloride?
pent-2-yne;hydrochloride has a molecular weight of 104.58 g/mol, XLogP of 1.84, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for pent-2-yne;hydrochloride is sourced from PubChem (CID 141089302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).