ethyl (2E)-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]hepta-2,6-dienoate

C14H20O5 — CID 101232107

IUPACethyl (2E)-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]hepta-2,6-dienoate
SMILESC=CCC/C(=C\C(=O)OCC)O/C=C/C(=O)OCC
InChIInChI=1S/C14H20O5/c1-4-7-8-12(11-14(16)18-6-3)19-10-9-13(15)17-5-2/h4,9-11H,1,5-8H2,2-3H3/b10-9+,12-11+
InChIKeyLOBWVJLRKLUNJK-HULFFUFUSA-N
MW268.31 g/mol
LogP2.49
Rot. Bonds9

About ethyl (2E)-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]hepta-2,6-dienoate

ethyl (2E)-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]hepta-2,6-dienoate (PubChem CID 101232107) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is ethyl (2E)-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]hepta-2,6-dienoate.

Molecular Properties

Compound Nameethyl (2E)-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]hepta-2,6-dienoate
PubChem CID101232107
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Nameethyl (2E)-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]hepta-2,6-dienoate
SMILESC=CCC/C(=C\C(=O)OCC)O/C=C/C(=O)OCC
InChIInChI=1S/C14H20O5/c1-4-7-8-12(11-14(16)18-6-3)19-10-9-13(15)17-5-2/h4,9-11H,1,5-8H2,2-3H3/b10-9+,12-11+
InChIKeyLOBWVJLRKLUNJK-HULFFUFUSA-N
XLogP2.49
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl (E)-2-heptenoate
CID 5358363
Ethyl trans-2-hexenoate
CID 5364778
3-Hexenyl-2-butenoate, (2E,3Z)-
CID 16220110
3-Hexenyl 2-hexenoate, (3Z,2E)-
CID 5367679
Ethyl 2-octenoate, (2E)-
CID 5364399
Butyl oct-2-enoate
CID 93661
Butyl hex-2-enoate
CID 575426
Ethyl hex-2-enoate
CID 519129
Ethyl (3Z)-hexenoate
CID 12349896
Ethyl (2Z)-oct-2-enoate
CID 5352768
Ethyl (E)-2-octenoate
CID 23832
Allyl hexenoate
CID 11812127

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]hepta-2,6-dienoate?
The IUPAC name of ethyl (2E)-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]hepta-2,6-dienoate (CID 101232107) is ethyl (2E)-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]hepta-2,6-dienoate.
What is the SMILES notation for ethyl (2E)-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]hepta-2,6-dienoate?
The canonical SMILES for ethyl (2E)-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]hepta-2,6-dienoate is C=CCC/C(=C\C(=O)OCC)O/C=C/C(=O)OCC.
What is the InChIKey of ethyl (2E)-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]hepta-2,6-dienoate?
The InChIKey is LOBWVJLRKLUNJK-HULFFUFUSA-N. The full InChI is InChI=1S/C14H20O5/c1-4-7-8-12(11-14(16)18-6-3)19-10-9-13(15)17-5-2/h4,9-11H,1,5-8H2,2-3H3/b10-9+,12-11+.
What are the key properties of ethyl (2E)-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]hepta-2,6-dienoate?
ethyl (2E)-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]hepta-2,6-dienoate has a molecular weight of 268.31 g/mol, XLogP of 2.49, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]hepta-2,6-dienoate is sourced from PubChem (CID 101232107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).