ethyl (Z)-3,4,4-triethoxybut-2-enoate

C12H22O5 — CID 20812145

IUPACethyl (Z)-3,4,4-triethoxybut-2-enoate
SMILESCCOC(=O)/C=C(\OCC)C(OCC)OCC
InChIInChI=1S/C12H22O5/c1-5-14-10(9-11(13)15-6-2)12(16-7-3)17-8-4/h9,12H,5-8H2,1-4H3/b10-9-
InChIKeyOQKWKRNMNZKFCG-KTKRTIGZSA-N
MW246.30 g/mol
LogP1.87
Rot. Bonds9

About ethyl (Z)-3,4,4-triethoxybut-2-enoate

ethyl (Z)-3,4,4-triethoxybut-2-enoate (PubChem CID 20812145) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is ethyl (Z)-3,4,4-triethoxybut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3,4,4-triethoxybut-2-enoate
PubChem CID20812145
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Nameethyl (Z)-3,4,4-triethoxybut-2-enoate
SMILESCCOC(=O)/C=C(\OCC)C(OCC)OCC
InChIInChI=1S/C12H22O5/c1-5-14-10(9-11(13)15-6-2)12(16-7-3)17-8-4/h9,12H,5-8H2,1-4H3/b10-9-
InChIKeyOQKWKRNMNZKFCG-KTKRTIGZSA-N
XLogP1.87
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3,4,4-triethoxybut-2-enoate?
The IUPAC name of ethyl (Z)-3,4,4-triethoxybut-2-enoate (CID 20812145) is ethyl (Z)-3,4,4-triethoxybut-2-enoate.
What is the SMILES notation for ethyl (Z)-3,4,4-triethoxybut-2-enoate?
The canonical SMILES for ethyl (Z)-3,4,4-triethoxybut-2-enoate is CCOC(=O)/C=C(\OCC)C(OCC)OCC.
What is the InChIKey of ethyl (Z)-3,4,4-triethoxybut-2-enoate?
The InChIKey is OQKWKRNMNZKFCG-KTKRTIGZSA-N. The full InChI is InChI=1S/C12H22O5/c1-5-14-10(9-11(13)15-6-2)12(16-7-3)17-8-4/h9,12H,5-8H2,1-4H3/b10-9-.
What are the key properties of ethyl (Z)-3,4,4-triethoxybut-2-enoate?
ethyl (Z)-3,4,4-triethoxybut-2-enoate has a molecular weight of 246.30 g/mol, XLogP of 1.87, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3,4,4-triethoxybut-2-enoate is sourced from PubChem (CID 20812145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).