2-prop-1-en-2-ylpent-4-ynoic acid

C8H10O2 — CID 22614004

IUPAC2-prop-1-en-2-ylpent-4-ynoic acid
SMILESC#CCC(C(=C)C)C(=O)O
InChIInChI=1S/C8H10O2/c1-4-5-7(6(2)3)8(9)10/h1,7H,2,5H2,3H3,(H,9,10)
InChIKeyMBNHAWGKTNGZBL-UHFFFAOYSA-N
MW138.17 g/mol
LogP1.29
Rot. Bonds3

About 2-prop-1-en-2-ylpent-4-ynoic acid

2-prop-1-en-2-ylpent-4-ynoic acid (PubChem CID 22614004) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is 2-prop-1-en-2-ylpent-4-ynoic acid.

Molecular Properties

Compound Name2-prop-1-en-2-ylpent-4-ynoic acid
PubChem CID22614004
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Name2-prop-1-en-2-ylpent-4-ynoic acid
SMILESC#CCC(C(=C)C)C(=O)O
InChIInChI=1S/C8H10O2/c1-4-5-7(6(2)3)8(9)10/h1,7H,2,5H2,3H3,(H,9,10)
InChIKeyMBNHAWGKTNGZBL-UHFFFAOYSA-N
XLogP1.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethyl-2-prop-2-ynylhex-3-enoic acid
CID 173326512
2-methylpent-4-ynoic acid;hydrochloride
CID 88647692
methyl 2-acetylpent-4-ynoate
CID 10725563
2-(chloromethyl)pent-4-ynoic acid
CID 175138142
2-(2-methoxy-2-oxoethyl)-3-methylbut-3-enoic acid
CID 123559555
2-prop-1-en-2-ylhex-4-enoic acid
CID 141270650
3-methyl-2-[2-(methylamino)-2-oxoethyl]but-3-enoic acid
CID 123615948
2-aminopent-4-ynoic acid;hydrochloride
CID 53229946
2-(2-aminooxy-2-oxoethyl)-3-methylbut-3-enoic acid
CID 90183215
3-methylidenehex-5-yn-2-one
CID 10486810
2-[2-(ethylamino)-2-oxoethyl]-3-methylbut-3-enoic acid
CID 118346927
2-benzyl-3-methylbut-3-enoic acid
CID 57064643

Frequently Asked Questions

What is the IUPAC name of 2-prop-1-en-2-ylpent-4-ynoic acid?
The IUPAC name of 2-prop-1-en-2-ylpent-4-ynoic acid (CID 22614004) is 2-prop-1-en-2-ylpent-4-ynoic acid.
What is the SMILES notation for 2-prop-1-en-2-ylpent-4-ynoic acid?
The canonical SMILES for 2-prop-1-en-2-ylpent-4-ynoic acid is C#CCC(C(=C)C)C(=O)O.
What is the InChIKey of 2-prop-1-en-2-ylpent-4-ynoic acid?
The InChIKey is MBNHAWGKTNGZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2/c1-4-5-7(6(2)3)8(9)10/h1,7H,2,5H2,3H3,(H,9,10).
What are the key properties of 2-prop-1-en-2-ylpent-4-ynoic acid?
2-prop-1-en-2-ylpent-4-ynoic acid has a molecular weight of 138.17 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-1-en-2-ylpent-4-ynoic acid is sourced from PubChem (CID 22614004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).