[(2E,4E,5E)-3-ethyl-4-ethylidene-5-formyl-1-oxohepta-2,5-dien-2-yl] (2E,4E)-hexa-2,4-dienoate

C18H22O4 — CID 155804029

IUPAC[(2E,4E,5E)-3-ethyl-4-ethylidene-5-formyl-1-oxohepta-2,5-dien-2-yl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)O/C(C=O)=C(CC)/C(=C\C)C(/C=O)=C\C
InChIInChI=1S/C18H22O4/c1-5-9-10-11-18(21)22-17(13-20)16(8-4)15(7-3)14(6-2)12-19/h5-7,9-13H,8H2,1-4H3/b9-5+,11-10+,14-6-,15-7-,17-16+
InChIKeyKTZSNOSMIQTALG-SRQDYPCJSA-N
MW302.37 g/mol
LogP3.62
Rot. Bonds8

About [(2E,4E,5E)-3-ethyl-4-ethylidene-5-formyl-1-oxohepta-2,5-dien-2-yl] (2E,4E)-hexa-2,4-dienoate

[(2E,4E,5E)-3-ethyl-4-ethylidene-5-formyl-1-oxohepta-2,5-dien-2-yl] (2E,4E)-hexa-2,4-dienoate (PubChem CID 155804029) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is [(2E,4E,5E)-3-ethyl-4-ethylidene-5-formyl-1-oxohepta-2,5-dien-2-yl] (2E,4E)-hexa-2,4-dienoate.

Molecular Properties

Compound Name[(2E,4E,5E)-3-ethyl-4-ethylidene-5-formyl-1-oxohepta-2,5-dien-2-yl] (2E,4E)-hexa-2,4-dienoate
PubChem CID155804029
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name[(2E,4E,5E)-3-ethyl-4-ethylidene-5-formyl-1-oxohepta-2,5-dien-2-yl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)O/C(C=O)=C(CC)/C(=C\C)C(/C=O)=C\C
InChIInChI=1S/C18H22O4/c1-5-9-10-11-18(21)22-17(13-20)16(8-4)15(7-3)14(6-2)12-19/h5-7,9-13H,8H2,1-4H3/b9-5+,11-10+,14-6-,15-7-,17-16+
InChIKeyKTZSNOSMIQTALG-SRQDYPCJSA-N
XLogP3.62
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

(2S,4E,10E,14Z,16E)-4,14-dimethyl-12,18-dioxo-1,7-dioxacyclooctadeca-4,10,14,16-tetraene-2-carbaldehyde
CID 71535164
(2R,4E,10E,14Z,16E)-4,14-dimethyl-12,18-dioxo-1,7-dioxacyclooctadeca-4,10,14,16-tetraene-2-carbaldehyde
CID 145963663
Ethyl 6-oxo-5-penta-2,4-dienyl-4-propylpyran-2-carboxylate
CID 91612303
Methyl 5-acetyl-6-acetyloxy-7-oxohepta-2,5-dienoate
CID 123379292
methyl (2Z,5Z)-6-acetyloxy-5-formyl-7-oxoocta-2,5-dienoate
CID 123451269
ethane;methyl 2-[(2Z,4Z)-5-formylhepta-2,4-dien-4-yl]oxyacetate
CID 143962984
methyl (E)-3-[4-(6-oxohexoxy)cyclohexa-1,3-dien-1-yl]prop-2-enoate
CID 163506352
[4-methoxy-2-oxo-6-[(E)-7-oxohept-1-enyl]pyran-3-yl]methyl acetate
CID 10804714
5-Butyl-4-methoxy-6-oxopyran-2-carbaldehyde
CID 49839969
ethyl (2E,4E,7S)-7-methoxy-2-methyl-10-oxodeca-2,4-dienoate
CID 71608901
ethyl (2E,4E,6E,11Z,13Z)-11-formyl-13-methoxyheptadeca-2,4,6,11,13-pentaenoate
CID 101669053
methyl 3-[(E)-8-oxooct-1-enyl]oxirene-2-carboxylate
CID 121003402

Frequently Asked Questions

What is the IUPAC name of [(2E,4E,5E)-3-ethyl-4-ethylidene-5-formyl-1-oxohepta-2,5-dien-2-yl] (2E,4E)-hexa-2,4-dienoate?
The IUPAC name of [(2E,4E,5E)-3-ethyl-4-ethylidene-5-formyl-1-oxohepta-2,5-dien-2-yl] (2E,4E)-hexa-2,4-dienoate (CID 155804029) is [(2E,4E,5E)-3-ethyl-4-ethylidene-5-formyl-1-oxohepta-2,5-dien-2-yl] (2E,4E)-hexa-2,4-dienoate.
What is the SMILES notation for [(2E,4E,5E)-3-ethyl-4-ethylidene-5-formyl-1-oxohepta-2,5-dien-2-yl] (2E,4E)-hexa-2,4-dienoate?
The canonical SMILES for [(2E,4E,5E)-3-ethyl-4-ethylidene-5-formyl-1-oxohepta-2,5-dien-2-yl] (2E,4E)-hexa-2,4-dienoate is C/C=C/C=C/C(=O)O/C(C=O)=C(CC)/C(=C\C)C(/C=O)=C\C.
What is the InChIKey of [(2E,4E,5E)-3-ethyl-4-ethylidene-5-formyl-1-oxohepta-2,5-dien-2-yl] (2E,4E)-hexa-2,4-dienoate?
The InChIKey is KTZSNOSMIQTALG-SRQDYPCJSA-N. The full InChI is InChI=1S/C18H22O4/c1-5-9-10-11-18(21)22-17(13-20)16(8-4)15(7-3)14(6-2)12-19/h5-7,9-13H,8H2,1-4H3/b9-5+,11-10+,14-6-,15-7-,17-16+.
What are the key properties of [(2E,4E,5E)-3-ethyl-4-ethylidene-5-formyl-1-oxohepta-2,5-dien-2-yl] (2E,4E)-hexa-2,4-dienoate?
[(2E,4E,5E)-3-ethyl-4-ethylidene-5-formyl-1-oxohepta-2,5-dien-2-yl] (2E,4E)-hexa-2,4-dienoate has a molecular weight of 302.37 g/mol, XLogP of 3.62, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E,5E)-3-ethyl-4-ethylidene-5-formyl-1-oxohepta-2,5-dien-2-yl] (2E,4E)-hexa-2,4-dienoate is sourced from PubChem (CID 155804029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).