ethyl (E)-3-methoxybut-2-enoate

C7H12O3 — CID 6382292

IUPACethyl (E)-3-methoxybut-2-enoate
SMILESCCOC(=O)/C=C(\C)OC
InChIInChI=1S/C7H12O3/c1-4-10-7(8)5-6(2)9-3/h5H,4H2,1-3H3/b6-5+
InChIKeyLAPXQIPANPGXCP-AATRIKPKSA-N
MW144.17 g/mol
LogP1.10
Rot. Bonds3

About ethyl (E)-3-methoxybut-2-enoate

ethyl (E)-3-methoxybut-2-enoate (PubChem CID 6382292) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is ethyl (E)-3-methoxybut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-methoxybut-2-enoate
PubChem CID6382292
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Nameethyl (E)-3-methoxybut-2-enoate
SMILESCCOC(=O)/C=C(\C)OC
InChIInChI=1S/C7H12O3/c1-4-10-7(8)5-6(2)9-3/h5H,4H2,1-3H3/b6-5+
InChIKeyLAPXQIPANPGXCP-AATRIKPKSA-N
XLogP1.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Butenoic acid, ethyl ester
CID 12191
Ethyl 3,3-dimethylacrylate
CID 12516
Ethyl trans-crotonate
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Vinyl crotonate
CID 5365800
Propyl crotonate
CID 5365824
2-Propen-1-yl 2-butenoate
CID 227240
Isopropyl crotonate, (E)-
CID 5354359
Methyltriacetolactone
CID 12651
4-Methoxy-2,5-dihydrofuran-2-one
CID 643477
Ethyl (2E)-3-ethoxy-2-butenoate
CID 5354173
2,2,6-Trimethyl-4H-1,3-dioxin-4-one
CID 79368
Aluminum ethyl acetoacetate di-sec-butylate
CID 54692981

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-methoxybut-2-enoate?
The IUPAC name of ethyl (E)-3-methoxybut-2-enoate (CID 6382292) is ethyl (E)-3-methoxybut-2-enoate.
What is the SMILES notation for ethyl (E)-3-methoxybut-2-enoate?
The canonical SMILES for ethyl (E)-3-methoxybut-2-enoate is CCOC(=O)/C=C(\C)OC.
What is the InChIKey of ethyl (E)-3-methoxybut-2-enoate?
The InChIKey is LAPXQIPANPGXCP-AATRIKPKSA-N. The full InChI is InChI=1S/C7H12O3/c1-4-10-7(8)5-6(2)9-3/h5H,4H2,1-3H3/b6-5+.
What are the key properties of ethyl (E)-3-methoxybut-2-enoate?
ethyl (E)-3-methoxybut-2-enoate has a molecular weight of 144.17 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-methoxybut-2-enoate is sourced from PubChem (CID 6382292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).