methyl (E)-3-prop-2-ynoxyprop-2-enoate

C7H8O3 — CID 10997111

IUPACmethyl (E)-3-prop-2-ynoxyprop-2-enoate
SMILESC#CCO/C=C/C(=O)OC
InChIInChI=1S/C7H8O3/c1-3-5-10-6-4-7(8)9-2/h1,4,6H,5H2,2H3/b6-4+
InChIKeyDQNPVZKQMRLEII-GQCTYLIASA-N
MW140.14 g/mol
LogP0.32
Rot. Bonds3

About methyl (E)-3-prop-2-ynoxyprop-2-enoate

methyl (E)-3-prop-2-ynoxyprop-2-enoate (PubChem CID 10997111) has the molecular formula C7H8O3 and a molecular weight of 140.14 g/mol. Its IUPAC name is methyl (E)-3-prop-2-ynoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-prop-2-ynoxyprop-2-enoate
PubChem CID10997111
Molecular FormulaC7H8O3
Molecular Weight140.14 g/mol
Exact Mass140.05
IUPAC Namemethyl (E)-3-prop-2-ynoxyprop-2-enoate
SMILESC#CCO/C=C/C(=O)OC
InChIInChI=1S/C7H8O3/c1-3-5-10-6-4-7(8)9-2/h1,4,6H,5H2,2H3/b6-4+
InChIKeyDQNPVZKQMRLEII-GQCTYLIASA-N
XLogP0.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-oct-2-ynoxyprop-2-enoate
CID 54752149
ethyl 4-[(E)-3-methoxy-3-oxoprop-1-enoxy]but-2-ynoate
CID 46887409
methyl (E)-3-[bis(prop-2-ynyl)amino]prop-2-enoate
CID 5370662
CID 160615105
CID 160615105
methyl (E)-3-methoxycarbonyloxyprop-2-enoate
CID 20657005
dimethyl (2E,5E)-hepta-2,5-dienedioate
CID 23523209
4-O-(cyanomethyl) 1-O-methyl (Z)-but-2-enedioate
CID 101039707
4-O-[3-(4-methoxy-4-oxobut-2-enoyl)oxy-2-oxopropyl] 1-O-methyl but-2-enedioate
CID 123454763
methyl 3-[(2-hydroxyphenyl)methoxy]prop-2-enoate
CID 175134409
dimethyl octa-2,4,6-trienedioate
CID 5250542
prop-2-ynyl (E)-pent-2-enoate
CID 131234881
methyl (Z)-5-iodopent-2-enoate
CID 101257877

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-prop-2-ynoxyprop-2-enoate?
The IUPAC name of methyl (E)-3-prop-2-ynoxyprop-2-enoate (CID 10997111) is methyl (E)-3-prop-2-ynoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-3-prop-2-ynoxyprop-2-enoate?
The canonical SMILES for methyl (E)-3-prop-2-ynoxyprop-2-enoate is C#CCO/C=C/C(=O)OC.
What is the InChIKey of methyl (E)-3-prop-2-ynoxyprop-2-enoate?
The InChIKey is DQNPVZKQMRLEII-GQCTYLIASA-N. The full InChI is InChI=1S/C7H8O3/c1-3-5-10-6-4-7(8)9-2/h1,4,6H,5H2,2H3/b6-4+.
What are the key properties of methyl (E)-3-prop-2-ynoxyprop-2-enoate?
methyl (E)-3-prop-2-ynoxyprop-2-enoate has a molecular weight of 140.14 g/mol, XLogP of 0.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-prop-2-ynoxyprop-2-enoate is sourced from PubChem (CID 10997111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).