2-methylpent-4-ynoic acid;hydrochloride

C6H9ClO2 — CID 88647692

IUPAC2-methylpent-4-ynoic acid;hydrochloride
SMILESC#CCC(C)C(=O)O.Cl
InChIInChI=1S/C6H8O2.ClH/c1-3-4-5(2)6(7)8;/h1,5H,4H2,2H3,(H,7,8);1H
InChIKeyQXZFSSQNKNVADU-UHFFFAOYSA-N
MW148.59 g/mol
LogP1.15
Rot. Bonds2

About 2-methylpent-4-ynoic acid;hydrochloride

2-methylpent-4-ynoic acid;hydrochloride (PubChem CID 88647692) has the molecular formula C6H9ClO2 and a molecular weight of 148.59 g/mol. Its IUPAC name is 2-methylpent-4-ynoic acid;hydrochloride.

Molecular Properties

Compound Name2-methylpent-4-ynoic acid;hydrochloride
PubChem CID88647692
Molecular FormulaC6H9ClO2
Molecular Weight148.59 g/mol
Exact Mass148.03
IUPAC Name2-methylpent-4-ynoic acid;hydrochloride
SMILESC#CCC(C)C(=O)O.Cl
InChIInChI=1S/C6H8O2.ClH/c1-3-4-5(2)6(7)8;/h1,5H,4H2,2H3,(H,7,8);1H
InChIKeyQXZFSSQNKNVADU-UHFFFAOYSA-N
XLogP1.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.59
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

benzyl acetate;(2S)-2-methylpent-4-ynoic acid
CID 123800812
2-aminopent-4-ynoic acid;hydrochloride
CID 53229946
2-prop-1-en-2-ylpent-4-ynoic acid
CID 22614004
2-methyl-5-trimethylsilylpent-4-ynoic acid
CID 102228777
2,6,6-trimethylhept-4-ynoic acid
CID 21307528
2-(3-methylpentanoylamino)pent-4-ynoic acid
CID 114873842
2-(carbamoylamino)pent-4-ynoic acid
CID 56660957
2-(chloromethyl)pent-4-ynoic acid
CID 175138142
2-trimethylsilylethyl (2R)-2-methylpent-4-ynoate
CID 160645931
2-(methylsulfamoylamino)pent-4-ynoic acid
CID 114806925
4-hydroxy-2-methylbutanoic acid;hydrochloride
CID 90219221
(2S)-5-cyclopropyl-2-methylpent-4-ynoic acid
CID 138469715

Frequently Asked Questions

What is the IUPAC name of 2-methylpent-4-ynoic acid;hydrochloride?
The IUPAC name of 2-methylpent-4-ynoic acid;hydrochloride (CID 88647692) is 2-methylpent-4-ynoic acid;hydrochloride.
What is the SMILES notation for 2-methylpent-4-ynoic acid;hydrochloride?
The canonical SMILES for 2-methylpent-4-ynoic acid;hydrochloride is C#CCC(C)C(=O)O.Cl.
What is the InChIKey of 2-methylpent-4-ynoic acid;hydrochloride?
The InChIKey is QXZFSSQNKNVADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2.ClH/c1-3-4-5(2)6(7)8;/h1,5H,4H2,2H3,(H,7,8);1H.
What are the key properties of 2-methylpent-4-ynoic acid;hydrochloride?
2-methylpent-4-ynoic acid;hydrochloride has a molecular weight of 148.59 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpent-4-ynoic acid;hydrochloride is sourced from PubChem (CID 88647692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).