prop-2-ynyl (E)-pent-2-enoate

C8H10O2 — CID 131234881

IUPACprop-2-ynyl (E)-pent-2-enoate
SMILESC#CCOC(=O)/C=C/CC
InChIInChI=1S/C8H10O2/c1-3-5-6-8(9)10-7-4-2/h2,5-6H,3,7H2,1H3/b6-5+
InChIKeyXPTDLVHUTBCHIO-AATRIKPKSA-N
MW138.17 g/mol
LogP1.13
Rot. Bonds3

About prop-2-ynyl (E)-pent-2-enoate

prop-2-ynyl (E)-pent-2-enoate (PubChem CID 131234881) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is prop-2-ynyl (E)-pent-2-enoate.

Molecular Properties

Compound Nameprop-2-ynyl (E)-pent-2-enoate
PubChem CID131234881
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Nameprop-2-ynyl (E)-pent-2-enoate
SMILESC#CCOC(=O)/C=C/CC
InChIInChI=1S/C8H10O2/c1-3-5-6-8(9)10-7-4-2/h2,5-6H,3,7H2,1H3/b6-5+
InChIKeyXPTDLVHUTBCHIO-AATRIKPKSA-N
XLogP1.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze prop-2-ynyl (E)-pent-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (Z)-pent-2-enoate
CID 11332473
1-O-nonyl 4-O-prop-2-ynyl (E)-but-2-enedioate
CID 91701223
1-O-hexadecyl 4-O-prop-2-ynyl (E)-but-2-enedioate
CID 91698197
2,2-dimethylpropyl pent-2-enoate
CID 141038283
prop-2-ynyl 4,4,4-trifluoro-3-methylbut-2-enoate
CID 123147594
prop-2-ynyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 14030026
ethyl (E,6R)-6-methylnon-2-en-8-ynoate
CID 71475126
acetyl pent-2-enoate
CID 139664955
2-butanoyloxyethyl pent-2-enoate
CID 173000504
2-aminoethyl pent-2-enoate;sulfuric acid
CID 174928511
ethyl (E)-3-prop-2-ynoxybut-2-enoate
CID 134974971
prop-2-ynyl (2E,4E)-7,11-dimethyldodeca-2,4,10-trienoate
CID 88841097

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl (E)-pent-2-enoate?
The IUPAC name of prop-2-ynyl (E)-pent-2-enoate (CID 131234881) is prop-2-ynyl (E)-pent-2-enoate.
What is the SMILES notation for prop-2-ynyl (E)-pent-2-enoate?
The canonical SMILES for prop-2-ynyl (E)-pent-2-enoate is C#CCOC(=O)/C=C/CC.
What is the InChIKey of prop-2-ynyl (E)-pent-2-enoate?
The InChIKey is XPTDLVHUTBCHIO-AATRIKPKSA-N. The full InChI is InChI=1S/C8H10O2/c1-3-5-6-8(9)10-7-4-2/h2,5-6H,3,7H2,1H3/b6-5+.
What are the key properties of prop-2-ynyl (E)-pent-2-enoate?
prop-2-ynyl (E)-pent-2-enoate has a molecular weight of 138.17 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl (E)-pent-2-enoate is sourced from PubChem (CID 131234881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).