(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

C28H38O4 — CID 145122569

IUPAC(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
SMILESC=C(/C=C\C(=C)C(=C)/C(C)=C/C(=C)C(=C)/C=C(/OCCOC)C(=C)C)OC.C=C(C)C=O
InChIInChI=1S/C24H32O3.C4H6O/c1-17(2)24(27-14-13-25-9)16-20(5)19(4)15-21(6)23(8)18(3)11-12-22(7)26-10;1-4(2)3-5/h11-12,15-16H,1,3-5,7-8,13-14H2,2,6,9-10H3;3H,1H2,2H3/b12-11-,21-15-,24-16+;
InChIKeyFMCKHEWDPDYXQL-LFKIPQGPSA-N
MW438.61 g/mol
LogP6.76
Rot. Bonds14

About (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

(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 (PubChem CID 145122569) has the molecular formula C28H38O4 and a molecular weight of 438.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID145122569
Molecular FormulaC28H38O4
Molecular Weight438.61 g/mol
Exact Mass438.28
IUPAC Name(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
SMILESC=C(/C=C\C(=C)C(=C)/C(C)=C/C(=C)C(=C)/C=C(/OCCOC)C(=C)C)OC.C=C(C)C=O
InChIInChI=1S/C24H32O3.C4H6O/c1-17(2)24(27-14-13-25-9)16-20(5)19(4)15-21(6)23(8)18(3)11-12-22(7)26-10;1-4(2)3-5/h11-12,15-16H,1,3-5,7-8,13-14H2,2,6,9-10H3;3H,1H2,2H3/b12-11-,21-15-,24-16+;
InChIKeyFMCKHEWDPDYXQL-LFKIPQGPSA-N
XLogP6.76
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 56.76
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'}

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E,6E,8E,10E,14E)-5,12-dimethoxy-2,6,11,15-tetramethylhexadeca-2,6,8,10,14-pentaenedial
CID 88211379
(3E,5Z)-4,5,6-trimethoxy-2-methylidenehepta-3,5-dienal
CID 89070104
(2E)-2-[(E)-2,3-dimethoxyprop-1-enyl]-4-methoxypenta-2,4-dienal
CID 89070122
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
(3Z,7Z)-9-methoxy-2,5,6-trimethylidenedeca-3,7,9-trienal
CID 143285521
(3E,5E)-5-[(2E,4Z)-2,5-dimethyl-6-methylideneocta-2,4-dienoxy]-4-methoxyocta-3,5,7-trienal
CID 143384193
acetylene;ethane;2-[(2E,4Z,8E,9Z)-8-ethylidene-7-oxoundeca-2,4,9-trien-3-yl]oxyethyl prop-2-enoate
CID 144982774
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(/C=C\C(=C)C(=C)/C(C)=C/C(=C)C(=C)/C=C(/OCCOC)C(=C)C)OC.C=C(C)C=O.
What is the InChIKey of (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?
The InChIKey is FMCKHEWDPDYXQL-LFKIPQGPSA-N. The full InChI is InChI=1S/C24H32O3.C4H6O/c1-17(2)24(27-14-13-25-9)16-20(5)19(4)15-21(6)23(8)18(3)11-12-22(7)26-10;1-4(2)3-5/h11-12,15-16H,1,3-5,7-8,13-14H2,2,6,9-10H3;3H,1H2,2H3/b12-11-,21-15-,24-16+;.
What are the key properties of (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?
(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 has a molecular weight of 438.61 g/mol, XLogP of 6.76, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 145122569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).