(3Z,7E)-2-ethoxy-4-ethyl-8-(2-methoxyethoxy)-5,6,9-trimethylideneundeca-1,3,7-triene;prop-2-enal

C24H36O4 — CID 145122493

IUPAC(3Z,7E)-2-ethoxy-4-ethyl-8-(2-methoxyethoxy)-5,6,9-trimethylideneundeca-1,3,7-triene;prop-2-enal
SMILESC=C(/C=C(/CC)C(=C)C(=C)/C=C(/OCCOC)C(=C)CC)OCC.C=CC=O
InChIInChI=1S/C21H32O3.C3H4O/c1-9-16(4)21(24-13-12-22-8)14-17(5)19(7)20(10-2)15-18(6)23-11-3;1-2-3-4/h14-15H,4-7,9-13H2,1-3,8H3;2-3H,1H2/b20-15-,21-14+;
InChIKeyIBZQTOMVBARBTO-NBXXUOBUSA-N
MW388.55 g/mol
LogP5.87
Rot. Bonds14

About (3Z,7E)-2-ethoxy-4-ethyl-8-(2-methoxyethoxy)-5,6,9-trimethylideneundeca-1,3,7-triene;prop-2-enal

(3Z,7E)-2-ethoxy-4-ethyl-8-(2-methoxyethoxy)-5,6,9-trimethylideneundeca-1,3,7-triene;prop-2-enal (PubChem CID 145122493) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is (3Z,7E)-2-ethoxy-4-ethyl-8-(2-methoxyethoxy)-5,6,9-trimethylideneundeca-1,3,7-triene;prop-2-enal.

Molecular Properties

Compound Name(3Z,7E)-2-ethoxy-4-ethyl-8-(2-methoxyethoxy)-5,6,9-trimethylideneundeca-1,3,7-triene;prop-2-enal
PubChem CID145122493
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Name(3Z,7E)-2-ethoxy-4-ethyl-8-(2-methoxyethoxy)-5,6,9-trimethylideneundeca-1,3,7-triene;prop-2-enal
SMILESC=C(/C=C(/CC)C(=C)C(=C)/C=C(/OCCOC)C(=C)CC)OCC.C=CC=O
InChIInChI=1S/C21H32O3.C3H4O/c1-9-16(4)21(24-13-12-22-8)14-17(5)19(7)20(10-2)15-18(6)23-11-3;1-2-3-4/h14-15H,4-7,9-13H2,1-3,8H3;2-3H,1H2/b20-15-,21-14+;
InChIKeyIBZQTOMVBARBTO-NBXXUOBUSA-N
XLogP5.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 55.87
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3E,5E)-5-[(2E,4Z)-2,5-dimethyl-6-methylideneocta-2,4-dienoxy]-4-methoxyocta-3,5,7-trienal
CID 143384193
(4E,8E,12Z)-8-fluoro-4-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene;2-methylprop-2-enal
CID 145121953
acetaldehyde;(3Z,7E)-8-(2-methoxyethoxy)-2,4-dimethyl-5,6,9-trimethylideneundeca-1,3,7-triene;prop-1-ene
CID 145122126
ethane;(3Z,7Z)-7-ethyl-2-methoxy-3-(2-methoxyethyl)-9-methyl-5,6-dimethylidenedeca-1,3,7,9-tetraene;prop-2-enal
CID 145122176
acetaldehyde;(3Z,7Z,11E)-8-ethyl-12-(2-methoxyethoxy)-2-methyl-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene;prop-1-ene
CID 145122212
(3E,7Z,11Z)-2-methoxy-3-(2-methoxyethoxy)-7,10,13-trimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;2-methylprop-2-enal
CID 145122350
(3Z,7E,11Z)-13-methoxy-7-(2-methoxyethoxy)-2-methyl-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaene;prop-2-enal
CID 145122509
(3E,7Z,11Z)-13-methoxy-3-(2-methoxyethoxy)-2,8-dimethyl-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaene;2-methylprop-2-enal
CID 145122569
acetaldehyde;(3E,6E)-4-(2-methoxyethoxy)-2,6,9-trimethyl-5-methylideneundeca-1,3,6-triene;prop-1-ene
CID 145122611
(4E,8Z,12Z)-8-ethyl-4-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene;prop-2-enal
CID 145122680
(3E,7Z,11Z)-2-methoxy-3-(2-methoxyethoxy)-10,11,13-trimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;2-methylprop-2-enal
CID 145122745
(3E,7Z,11Z)-7-ethyl-2-methoxy-3-(2-methoxyethoxy)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;formaldehyde;2-methylprop-1-ene
CID 145122778

Frequently Asked Questions

What is the IUPAC name of (3Z,7E)-2-ethoxy-4-ethyl-8-(2-methoxyethoxy)-5,6,9-trimethylideneundeca-1,3,7-triene;prop-2-enal?
The IUPAC name of (3Z,7E)-2-ethoxy-4-ethyl-8-(2-methoxyethoxy)-5,6,9-trimethylideneundeca-1,3,7-triene;prop-2-enal (CID 145122493) is (3Z,7E)-2-ethoxy-4-ethyl-8-(2-methoxyethoxy)-5,6,9-trimethylideneundeca-1,3,7-triene;prop-2-enal.
What is the SMILES notation for (3Z,7E)-2-ethoxy-4-ethyl-8-(2-methoxyethoxy)-5,6,9-trimethylideneundeca-1,3,7-triene;prop-2-enal?
The canonical SMILES for (3Z,7E)-2-ethoxy-4-ethyl-8-(2-methoxyethoxy)-5,6,9-trimethylideneundeca-1,3,7-triene;prop-2-enal is C=C(/C=C(/CC)C(=C)C(=C)/C=C(/OCCOC)C(=C)CC)OCC.C=CC=O.
What is the InChIKey of (3Z,7E)-2-ethoxy-4-ethyl-8-(2-methoxyethoxy)-5,6,9-trimethylideneundeca-1,3,7-triene;prop-2-enal?
The InChIKey is IBZQTOMVBARBTO-NBXXUOBUSA-N. The full InChI is InChI=1S/C21H32O3.C3H4O/c1-9-16(4)21(24-13-12-22-8)14-17(5)19(7)20(10-2)15-18(6)23-11-3;1-2-3-4/h14-15H,4-7,9-13H2,1-3,8H3;2-3H,1H2/b20-15-,21-14+;.
What are the key properties of (3Z,7E)-2-ethoxy-4-ethyl-8-(2-methoxyethoxy)-5,6,9-trimethylideneundeca-1,3,7-triene;prop-2-enal?
(3Z,7E)-2-ethoxy-4-ethyl-8-(2-methoxyethoxy)-5,6,9-trimethylideneundeca-1,3,7-triene;prop-2-enal has a molecular weight of 388.55 g/mol, XLogP of 5.87, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,7E)-2-ethoxy-4-ethyl-8-(2-methoxyethoxy)-5,6,9-trimethylideneundeca-1,3,7-triene;prop-2-enal is sourced from PubChem (CID 145122493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).