2-(chloromethyl)pent-4-ynoic acid

C6H7ClO2 — CID 175138142

IUPAC2-(chloromethyl)pent-4-ynoic acid
SMILESC#CCC(CCl)C(=O)O
InChIInChI=1S/C6H7ClO2/c1-2-3-5(4-7)6(8)9/h1,5H,3-4H2,(H,8,9)
InChIKeyHSFFAXUXZKTVNZ-UHFFFAOYSA-N
MW146.57 g/mol
LogP0.95
Rot. Bonds3

About 2-(chloromethyl)pent-4-ynoic acid

2-(chloromethyl)pent-4-ynoic acid (PubChem CID 175138142) has the molecular formula C6H7ClO2 and a molecular weight of 146.57 g/mol. Its IUPAC name is 2-(chloromethyl)pent-4-ynoic acid.

Molecular Properties

Compound Name2-(chloromethyl)pent-4-ynoic acid
PubChem CID175138142
Molecular FormulaC6H7ClO2
Molecular Weight146.57 g/mol
Exact Mass146.01
IUPAC Name2-(chloromethyl)pent-4-ynoic acid
SMILESC#CCC(CCl)C(=O)O
InChIInChI=1S/C6H7ClO2/c1-2-3-5(4-7)6(8)9/h1,5H,3-4H2,(H,8,9)
InChIKeyHSFFAXUXZKTVNZ-UHFFFAOYSA-N
XLogP0.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.57
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-prop-1-en-2-ylpent-4-ynoic acid
CID 22614004
2-methylpent-4-ynoic acid;hydrochloride
CID 88647692
2-aminopent-4-ynoic acid;hydrochloride
CID 53229946
2-[2-(4-methylphenyl)ethyl]pent-4-ynoic acid
CID 82363331
3,4-dimethyl-2-prop-2-ynylhex-3-enoic acid
CID 173326512
2-(2-ethylpent-4-ynoylamino)propanoic acid
CID 123783253
sodium 2-(chloromethyl)-3-hydroxy-3-oxopropane-1-sulfonate
CID 176908289
4,5-dichloropent-1-yne
CID 55301698
2-prop-2-ynyl-1-pyrrolidin-1-ylpent-4-yn-1-one
CID 21353488
(2S)-2-(aminodiazenyl)pent-4-ynoic acid
CID 130311469
methyl 2-acetylpent-4-ynoate
CID 10725563
2-(carbamoylamino)pent-4-ynoic acid
CID 56660957

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)pent-4-ynoic acid?
The IUPAC name of 2-(chloromethyl)pent-4-ynoic acid (CID 175138142) is 2-(chloromethyl)pent-4-ynoic acid.
What is the SMILES notation for 2-(chloromethyl)pent-4-ynoic acid?
The canonical SMILES for 2-(chloromethyl)pent-4-ynoic acid is C#CCC(CCl)C(=O)O.
What is the InChIKey of 2-(chloromethyl)pent-4-ynoic acid?
The InChIKey is HSFFAXUXZKTVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClO2/c1-2-3-5(4-7)6(8)9/h1,5H,3-4H2,(H,8,9).
What are the key properties of 2-(chloromethyl)pent-4-ynoic acid?
2-(chloromethyl)pent-4-ynoic acid has a molecular weight of 146.57 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)pent-4-ynoic acid is sourced from PubChem (CID 175138142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).