(1Z,4E)-1-ethoxy-2-ethoxycarbonyl-6-oxohepta-1,4-dien-1-olate

C12H17O5- — CID 134861195

IUPAC(1Z,4E)-1-ethoxy-2-ethoxycarbonyl-6-oxohepta-1,4-dien-1-olate
SMILESCCOC(=O)/C(C/C=C/C(C)=O)=C(/[O-])OCC
InChIInChI=1S/C12H18O5/c1-4-16-11(14)10(12(15)17-5-2)8-6-7-9(3)13/h6-7,14H,4-5,8H2,1-3H3/p-1/b7-6+,11-10-
InChIKeyNQHNMAGPSRKUOC-WFKFFMJQSA-M
MW241.26 g/mol
LogP0.69
Rot. Bonds7

About (1Z,4E)-1-ethoxy-2-ethoxycarbonyl-6-oxohepta-1,4-dien-1-olate

(1Z,4E)-1-ethoxy-2-ethoxycarbonyl-6-oxohepta-1,4-dien-1-olate (PubChem CID 134861195) has the molecular formula C12H17O5- and a molecular weight of 241.26 g/mol. Its IUPAC name is (1Z,4E)-1-ethoxy-2-ethoxycarbonyl-6-oxohepta-1,4-dien-1-olate.

Molecular Properties

Compound Name(1Z,4E)-1-ethoxy-2-ethoxycarbonyl-6-oxohepta-1,4-dien-1-olate
PubChem CID134861195
Molecular FormulaC12H17O5-
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Name(1Z,4E)-1-ethoxy-2-ethoxycarbonyl-6-oxohepta-1,4-dien-1-olate
SMILESCCOC(=O)/C(C/C=C/C(C)=O)=C(/[O-])OCC
InChIInChI=1S/C12H18O5/c1-4-16-11(14)10(12(15)17-5-2)8-6-7-9(3)13/h6-7,14H,4-5,8H2,1-3H3/p-1/b7-6+,11-10-
InChIKeyNQHNMAGPSRKUOC-WFKFFMJQSA-M
XLogP0.69
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

ethyl (2E)-3-methoxy-2-methylhepta-2,6-dienoate
CID 10512168
[(Z)-1-[(E)-5-oxohex-3-enoxy]hex-2-en-3-yl] acetate
CID 11219011
ethyl (2E)-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]hepta-2,6-dienoate
CID 101232107
2,3-Diethyl-7-carbomethoxy-2,4,6-heptatrieno-4-lactone
CID 129668238
carbanide;ethyl (Z,2Z)-2-[ethoxy(hydroxy)methylidene]hex-4-enoate;nickel(2+)
CID 134861249
ethyl (2Z)-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]hepta-2,6-dienoate
CID 134933113
ethyl (E)-2-prop-2-enylhex-2-enoate
CID 102027143
bis(prop-2-enyl) (Z)-2-prop-2-enylbut-2-enedioate
CID 22987603
Butyl 2-methylidenehex-4-enoate
CID 54131917
Butyl 2-methyl-4-oxohex-2-enoate
CID 57159748
Ethyl 6-ethyl-4-oxopyran-3-carboxylate
CID 58067138
Ethyl 2-ethyl-5-oxohex-2-enoate
CID 71391359

Frequently Asked Questions

What is the IUPAC name of (1Z,4E)-1-ethoxy-2-ethoxycarbonyl-6-oxohepta-1,4-dien-1-olate?
The IUPAC name of (1Z,4E)-1-ethoxy-2-ethoxycarbonyl-6-oxohepta-1,4-dien-1-olate (CID 134861195) is (1Z,4E)-1-ethoxy-2-ethoxycarbonyl-6-oxohepta-1,4-dien-1-olate.
What is the SMILES notation for (1Z,4E)-1-ethoxy-2-ethoxycarbonyl-6-oxohepta-1,4-dien-1-olate?
The canonical SMILES for (1Z,4E)-1-ethoxy-2-ethoxycarbonyl-6-oxohepta-1,4-dien-1-olate is CCOC(=O)/C(C/C=C/C(C)=O)=C(/[O-])OCC.
What is the InChIKey of (1Z,4E)-1-ethoxy-2-ethoxycarbonyl-6-oxohepta-1,4-dien-1-olate?
The InChIKey is NQHNMAGPSRKUOC-WFKFFMJQSA-M. The full InChI is InChI=1S/C12H18O5/c1-4-16-11(14)10(12(15)17-5-2)8-6-7-9(3)13/h6-7,14H,4-5,8H2,1-3H3/p-1/b7-6+,11-10-.
What are the key properties of (1Z,4E)-1-ethoxy-2-ethoxycarbonyl-6-oxohepta-1,4-dien-1-olate?
(1Z,4E)-1-ethoxy-2-ethoxycarbonyl-6-oxohepta-1,4-dien-1-olate has a molecular weight of 241.26 g/mol, XLogP of 0.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,4E)-1-ethoxy-2-ethoxycarbonyl-6-oxohepta-1,4-dien-1-olate is sourced from PubChem (CID 134861195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).