2,2-diethoxyethyl (2E,4Z)-hepta-2,4,6-trienoate

C13H20O4 — CID 143310477

IUPAC2,2-diethoxyethyl (2E,4Z)-hepta-2,4,6-trienoate
SMILESC=C/C=C\C=C\C(=O)OCC(OCC)OCC
InChIInChI=1S/C13H20O4/c1-4-7-8-9-10-12(14)17-11-13(15-5-2)16-6-3/h4,7-10,13H,1,5-6,11H2,2-3H3/b8-7-,10-9+
InChIKeyFDFIYPNSOCBFNV-UQGDGPGGSA-N
MW240.30 g/mol
LogP2.23
Rot. Bonds9

About 2,2-diethoxyethyl (2E,4Z)-hepta-2,4,6-trienoate

2,2-diethoxyethyl (2E,4Z)-hepta-2,4,6-trienoate (PubChem CID 143310477) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 2,2-diethoxyethyl (2E,4Z)-hepta-2,4,6-trienoate.

Molecular Properties

Compound Name2,2-diethoxyethyl (2E,4Z)-hepta-2,4,6-trienoate
PubChem CID143310477
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name2,2-diethoxyethyl (2E,4Z)-hepta-2,4,6-trienoate
SMILESC=C/C=C\C=C\C(=O)OCC(OCC)OCC
InChIInChI=1S/C13H20O4/c1-4-7-8-9-10-12(14)17-11-13(15-5-2)16-6-3/h4,7-10,13H,1,5-6,11H2,2-3H3/b8-7-,10-9+
InChIKeyFDFIYPNSOCBFNV-UQGDGPGGSA-N
XLogP2.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2E)-nona-2,4,6,8-tetraenoate
CID 149162972
propyl hepta-2,4,6-trienoate
CID 91134520
[2-(dimethylamino)-2-ethoxyethyl] prop-2-enoate
CID 58203187
bis(2,2-diethoxyethyl) pentanedioate
CID 88692204
(2E,4E)-6-ethoxy-6-oxohexa-2,4-dienoic acid
CID 15576075
6-O-ethyl 1-O-methyl (2E,4E)-hexa-2,4-dienedioate
CID 87458458
2-methylpropyl docosa-2,4,6,8,10,12-hexaenoate
CID 139917793
ethyl (2E,8E)-undeca-2,8,10-trienoate
CID 15013142
ethyl hepta-2,4-dienoate
CID 54483010
diethyl 2-[(3Z)-hexa-1,3,5-trien-2-yl]propanedioate
CID 143898880
ethyl (Z)-4,4-diethoxybut-2-enoate
CID 5355975
(3Z)-7,7-diethoxyhepta-1,3-diene
CID 163205336

Frequently Asked Questions

What is the IUPAC name of 2,2-diethoxyethyl (2E,4Z)-hepta-2,4,6-trienoate?
The IUPAC name of 2,2-diethoxyethyl (2E,4Z)-hepta-2,4,6-trienoate (CID 143310477) is 2,2-diethoxyethyl (2E,4Z)-hepta-2,4,6-trienoate.
What is the SMILES notation for 2,2-diethoxyethyl (2E,4Z)-hepta-2,4,6-trienoate?
The canonical SMILES for 2,2-diethoxyethyl (2E,4Z)-hepta-2,4,6-trienoate is C=C/C=C\C=C\C(=O)OCC(OCC)OCC.
What is the InChIKey of 2,2-diethoxyethyl (2E,4Z)-hepta-2,4,6-trienoate?
The InChIKey is FDFIYPNSOCBFNV-UQGDGPGGSA-N. The full InChI is InChI=1S/C13H20O4/c1-4-7-8-9-10-12(14)17-11-13(15-5-2)16-6-3/h4,7-10,13H,1,5-6,11H2,2-3H3/b8-7-,10-9+.
What are the key properties of 2,2-diethoxyethyl (2E,4Z)-hepta-2,4,6-trienoate?
2,2-diethoxyethyl (2E,4Z)-hepta-2,4,6-trienoate has a molecular weight of 240.30 g/mol, XLogP of 2.23, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethoxyethyl (2E,4Z)-hepta-2,4,6-trienoate is sourced from PubChem (CID 143310477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).