ethyl (E)-3-ethoxy-4-(6-oxocyclohexen-1-yl)but-2-enoate

C14H20O4 — CID 24978288

IUPACethyl (E)-3-ethoxy-4-(6-oxocyclohexen-1-yl)but-2-enoate
SMILESCCOC(=O)/C=C(\CC1=CCCCC1=O)OCC
InChIInChI=1S/C14H20O4/c1-3-17-12(10-14(16)18-4-2)9-11-7-5-6-8-13(11)15/h7,10H,3-6,8-9H2,1-2H3/b12-10+
InChIKeyUWRHEDACDQTWAK-ZRDIBKRKSA-N
MW252.31 g/mol
LogP2.54
Rot. Bonds6

About ethyl (E)-3-ethoxy-4-(6-oxocyclohexen-1-yl)but-2-enoate

ethyl (E)-3-ethoxy-4-(6-oxocyclohexen-1-yl)but-2-enoate (PubChem CID 24978288) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is ethyl (E)-3-ethoxy-4-(6-oxocyclohexen-1-yl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-ethoxy-4-(6-oxocyclohexen-1-yl)but-2-enoate
PubChem CID24978288
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Nameethyl (E)-3-ethoxy-4-(6-oxocyclohexen-1-yl)but-2-enoate
SMILESCCOC(=O)/C=C(\CC1=CCCCC1=O)OCC
InChIInChI=1S/C14H20O4/c1-3-17-12(10-14(16)18-4-2)9-11-7-5-6-8-13(11)15/h7,10H,3-6,8-9H2,1-2H3/b12-10+
InChIKeyUWRHEDACDQTWAK-ZRDIBKRKSA-N
XLogP2.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

diethyl 2-[(6-oxocyclohexen-1-yl)methyl]propanedioate
CID 102375192
ethyl (E)-3-(6-oxocyclohexen-1-yl)prop-2-enoate
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ethyl 2-[(6-oxocyclohexen-1-yl)methylsulfanyl]acetate
CID 125484028
ethyl 8-(6-oxocyclohexen-1-yl)octanoate
CID 21403262
2-(2-methylprop-2-enyl)cyclohex-2-en-1-one
CID 556626
(6-oxocyclohexen-1-yl)methyl 2,2-dimethylpropanoate
CID 24975526
ethyl (2E)-2-cyclohex-2-en-1-ylideneacetate
CID 11513807
ethyl (Z)-2-(cyclopentene-1-carbonyl)but-2-enoate
CID 12736091
ethyl 3-(cyclopenten-1-yl)prop-2-ynoate
CID 102325118
2-(bromomethyl)cyclohex-2-en-1-one
CID 16719407
ethyl (Z)-3-(3-methylphenyl)-3-phenylprop-2-enoate
CID 11414453
ethyl 2-[(1E)-cyclododecen-1-yl]-2-hydroxyacetate
CID 165457413

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-ethoxy-4-(6-oxocyclohexen-1-yl)but-2-enoate?
The IUPAC name of ethyl (E)-3-ethoxy-4-(6-oxocyclohexen-1-yl)but-2-enoate (CID 24978288) is ethyl (E)-3-ethoxy-4-(6-oxocyclohexen-1-yl)but-2-enoate.
What is the SMILES notation for ethyl (E)-3-ethoxy-4-(6-oxocyclohexen-1-yl)but-2-enoate?
The canonical SMILES for ethyl (E)-3-ethoxy-4-(6-oxocyclohexen-1-yl)but-2-enoate is CCOC(=O)/C=C(\CC1=CCCCC1=O)OCC.
What is the InChIKey of ethyl (E)-3-ethoxy-4-(6-oxocyclohexen-1-yl)but-2-enoate?
The InChIKey is UWRHEDACDQTWAK-ZRDIBKRKSA-N. The full InChI is InChI=1S/C14H20O4/c1-3-17-12(10-14(16)18-4-2)9-11-7-5-6-8-13(11)15/h7,10H,3-6,8-9H2,1-2H3/b12-10+.
What are the key properties of ethyl (E)-3-ethoxy-4-(6-oxocyclohexen-1-yl)but-2-enoate?
ethyl (E)-3-ethoxy-4-(6-oxocyclohexen-1-yl)but-2-enoate has a molecular weight of 252.31 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-ethoxy-4-(6-oxocyclohexen-1-yl)but-2-enoate is sourced from PubChem (CID 24978288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).