ethyl (3Z,4E)-4-formyl-3-prop-2-enylidenehepta-4,6-dienoate

C13H16O3 — CID 142258194

IUPACethyl (3Z,4E)-4-formyl-3-prop-2-enylidenehepta-4,6-dienoate
SMILESC=C/C=C(CC(=O)OCC)\C(C=O)=C/C=C
InChIInChI=1S/C13H16O3/c1-4-7-11(9-13(15)16-6-3)12(10-14)8-5-2/h4-5,7-8,10H,1-2,6,9H2,3H3/b11-7-,12-8-
InChIKeyMEAVPSZMJWBDDO-OXAWKVHCSA-N
MW220.27 g/mol
LogP2.36
Rot. Bonds7

About ethyl (3Z,4E)-4-formyl-3-prop-2-enylidenehepta-4,6-dienoate

ethyl (3Z,4E)-4-formyl-3-prop-2-enylidenehepta-4,6-dienoate (PubChem CID 142258194) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is ethyl (3Z,4E)-4-formyl-3-prop-2-enylidenehepta-4,6-dienoate.

Molecular Properties

Compound Nameethyl (3Z,4E)-4-formyl-3-prop-2-enylidenehepta-4,6-dienoate
PubChem CID142258194
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Nameethyl (3Z,4E)-4-formyl-3-prop-2-enylidenehepta-4,6-dienoate
SMILESC=C/C=C(CC(=O)OCC)\C(C=O)=C/C=C
InChIInChI=1S/C13H16O3/c1-4-7-11(9-13(15)16-6-3)12(10-14)8-5-2/h4-5,7-8,10H,1-2,6,9H2,3H3/b11-7-,12-8-
InChIKeyMEAVPSZMJWBDDO-OXAWKVHCSA-N
XLogP2.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethane;ethyl (3Z)-3-[(E)-1-oxobut-2-en-2-yl]hexa-3,5-dienoate
CID 142904017
ethane;ethyl (4E)-3-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dienoate
CID 143439459
ethyl (4Z)-4-methoxyhepta-4,6-dienoate
CID 13483537
diethyl (2Z)-2-ethylidenebutanedioate
CID 6377105
ethyl (4Z,6Z)-4-(bromomethyl)-3-oxonona-4,6,8-trienoate
CID 143441124
diethyl propanedioate;titanium
CID 174779178
diethyl propanedioate;ethane
CID 123991095
diethyl (2Z)-2-(hydroxymethylidene)butanedioate
CID 6003327
ethene;ethyl (E)-4-ethenyl-3-oxohex-4-enoate
CID 171099104
carbonic acid;bis(diethyl 2-ethylidenebutanedioate)
CID 175387869
ethyl 3-formamidobut-3-enoate
CID 174451318
potassium;diethyl propanedioate;sulfanide
CID 159289328

Frequently Asked Questions

What is the IUPAC name of ethyl (3Z,4E)-4-formyl-3-prop-2-enylidenehepta-4,6-dienoate?
The IUPAC name of ethyl (3Z,4E)-4-formyl-3-prop-2-enylidenehepta-4,6-dienoate (CID 142258194) is ethyl (3Z,4E)-4-formyl-3-prop-2-enylidenehepta-4,6-dienoate.
What is the SMILES notation for ethyl (3Z,4E)-4-formyl-3-prop-2-enylidenehepta-4,6-dienoate?
The canonical SMILES for ethyl (3Z,4E)-4-formyl-3-prop-2-enylidenehepta-4,6-dienoate is C=C/C=C(CC(=O)OCC)\C(C=O)=C/C=C.
What is the InChIKey of ethyl (3Z,4E)-4-formyl-3-prop-2-enylidenehepta-4,6-dienoate?
The InChIKey is MEAVPSZMJWBDDO-OXAWKVHCSA-N. The full InChI is InChI=1S/C13H16O3/c1-4-7-11(9-13(15)16-6-3)12(10-14)8-5-2/h4-5,7-8,10H,1-2,6,9H2,3H3/b11-7-,12-8-.
What are the key properties of ethyl (3Z,4E)-4-formyl-3-prop-2-enylidenehepta-4,6-dienoate?
ethyl (3Z,4E)-4-formyl-3-prop-2-enylidenehepta-4,6-dienoate has a molecular weight of 220.27 g/mol, XLogP of 2.36, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3Z,4E)-4-formyl-3-prop-2-enylidenehepta-4,6-dienoate is sourced from PubChem (CID 142258194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).