(3Z,7E,11Z)-13-methoxy-7-(2-methoxyethoxy)-2-methyl-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaene;prop-2-enal

C26H34O4 — CID 145122509

IUPAC(3Z,7E,11Z)-13-methoxy-7-(2-methoxyethoxy)-2-methyl-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaene;prop-2-enal
SMILESC=C(C)/C=C\C(=C)C(=C)/C(=C\C(=C)C(=C)/C=C\C(=C)OC)OCCOC.C=CC=O
InChIInChI=1S/C23H30O3.C3H4O/c1-17(2)10-11-19(4)22(7)23(26-15-14-24-8)16-20(5)18(3)12-13-21(6)25-9;1-2-3-4/h10-13,16H,1,3-7,14-15H2,2,8-9H3;2-3H,1H2/b11-10-,13-12-,23-16+;
InChIKeyYMGHBQFHKPUQBS-HZIWLIROSA-N
MW410.55 g/mol
LogP5.98
Rot. Bonds14

About (3Z,7E,11Z)-13-methoxy-7-(2-methoxyethoxy)-2-methyl-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaene;prop-2-enal

(3Z,7E,11Z)-13-methoxy-7-(2-methoxyethoxy)-2-methyl-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaene;prop-2-enal (PubChem CID 145122509) has the molecular formula C26H34O4 and a molecular weight of 410.55 g/mol. Its IUPAC name is (3Z,7E,11Z)-13-methoxy-7-(2-methoxyethoxy)-2-methyl-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaene;prop-2-enal.

Molecular Properties

Compound Name(3Z,7E,11Z)-13-methoxy-7-(2-methoxyethoxy)-2-methyl-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaene;prop-2-enal
PubChem CID145122509
Molecular FormulaC26H34O4
Molecular Weight410.55 g/mol
Exact Mass410.25
IUPAC Name(3Z,7E,11Z)-13-methoxy-7-(2-methoxyethoxy)-2-methyl-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaene;prop-2-enal
SMILESC=C(C)/C=C\C(=C)C(=C)/C(=C\C(=C)C(=C)/C=C\C(=C)OC)OCCOC.C=CC=O
InChIInChI=1S/C23H30O3.C3H4O/c1-17(2)10-11-19(4)22(7)23(26-15-14-24-8)16-20(5)18(3)12-13-21(6)25-9;1-2-3-4/h10-13,16H,1,3-7,14-15H2,2,8-9H3;2-3H,1H2/b11-10-,13-12-,23-16+;
InChIKeyYMGHBQFHKPUQBS-HZIWLIROSA-N
XLogP5.98
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.55
LogP ≤ 55.98
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,5Z)-4,5,6-trimethoxy-2-methylidenehepta-3,5-dienal
CID 89070104
3,5-Dimethoxy-4-pentan-3-yloxycyclohexa-1,5-diene-1-carbaldehyde
CID 89218213
[(E,4E)-4-[(11E)-3,12-dimethylidene-11-[2-(2-methylprop-2-enoyloxymethyl)prop-2-enylidene]-1,4,7,10,13,16-hexaoxacyclooctadec-2-ylidene]but-2-enyl] 2-methylprop-2-enoate
CID 126663522
(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)-2-ethoxy-4-ethyl-8-(2-methoxyethoxy)-5,6,9-trimethylideneundeca-1,3,7-triene;prop-2-enal
CID 145122493
(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

Frequently Asked Questions

What is the IUPAC name of (3Z,7E,11Z)-13-methoxy-7-(2-methoxyethoxy)-2-methyl-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaene;prop-2-enal?
The IUPAC name of (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) is (3Z,7E,11Z)-13-methoxy-7-(2-methoxyethoxy)-2-methyl-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaene;prop-2-enal.
What is the SMILES notation for (3Z,7E,11Z)-13-methoxy-7-(2-methoxyethoxy)-2-methyl-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaene;prop-2-enal?
The canonical SMILES for (3Z,7E,11Z)-13-methoxy-7-(2-methoxyethoxy)-2-methyl-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaene;prop-2-enal is C=C(C)/C=C\C(=C)C(=C)/C(=C\C(=C)C(=C)/C=C\C(=C)OC)OCCOC.C=CC=O.
What is the InChIKey of (3Z,7E,11Z)-13-methoxy-7-(2-methoxyethoxy)-2-methyl-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaene;prop-2-enal?
The InChIKey is YMGHBQFHKPUQBS-HZIWLIROSA-N. The full InChI is InChI=1S/C23H30O3.C3H4O/c1-17(2)10-11-19(4)22(7)23(26-15-14-24-8)16-20(5)18(3)12-13-21(6)25-9;1-2-3-4/h10-13,16H,1,3-7,14-15H2,2,8-9H3;2-3H,1H2/b11-10-,13-12-,23-16+;.
What are the key properties of (3Z,7E,11Z)-13-methoxy-7-(2-methoxyethoxy)-2-methyl-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaene;prop-2-enal?
(3Z,7E,11Z)-13-methoxy-7-(2-methoxyethoxy)-2-methyl-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaene;prop-2-enal has a molecular weight of 410.55 g/mol, XLogP of 5.98, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,7E,11Z)-13-methoxy-7-(2-methoxyethoxy)-2-methyl-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaene;prop-2-enal is sourced from PubChem (CID 145122509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).