(3Z,7Z,11Z)-7-ethyl-2-methoxy-3-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;2-methylprop-2-enal

C30H46O3 — CID 145122268

IUPAC(3Z,7Z,11Z)-7-ethyl-2-methoxy-3-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;2-methylprop-2-enal
SMILESC=C(/C=C(/CCOC)C(=C)OC)C(=C)/C(=C\C(=C)C(C)/C=C\C(C)CC)CC.C=C(C)C=O
InChIInChI=1S/C26H40O2.C4H6O/c1-11-19(3)13-14-20(4)21(5)17-25(12-2)23(7)22(6)18-26(15-16-27-9)24(8)28-10;1-4(2)3-5/h13-14,17-20H,5-8,11-12,15-16H2,1-4,9-10H3;3H,1H2,2H3/b14-13-,25-17-,26-18-;
InChIKeyJWMZRBYVRPFJCH-QZKKIHIVSA-N
MW454.70 g/mol
LogP8.11
Rot. Bonds15

About (3Z,7Z,11Z)-7-ethyl-2-methoxy-3-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;2-methylprop-2-enal

(3Z,7Z,11Z)-7-ethyl-2-methoxy-3-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;2-methylprop-2-enal (PubChem CID 145122268) has the molecular formula C30H46O3 and a molecular weight of 454.70 g/mol. Its IUPAC name is (3Z,7Z,11Z)-7-ethyl-2-methoxy-3-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;2-methylprop-2-enal.

Molecular Properties

Compound Name(3Z,7Z,11Z)-7-ethyl-2-methoxy-3-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;2-methylprop-2-enal
PubChem CID145122268
Molecular FormulaC30H46O3
Molecular Weight454.70 g/mol
Exact Mass454.34
IUPAC Name(3Z,7Z,11Z)-7-ethyl-2-methoxy-3-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;2-methylprop-2-enal
SMILESC=C(/C=C(/CCOC)C(=C)OC)C(=C)/C(=C\C(=C)C(C)/C=C\C(C)CC)CC.C=C(C)C=O
InChIInChI=1S/C26H40O2.C4H6O/c1-11-19(3)13-14-20(4)21(5)17-25(12-2)23(7)22(6)18-26(15-16-27-9)24(8)28-10;1-4(2)3-5/h13-14,17-20H,5-8,11-12,15-16H2,1-4,9-10H3;3H,1H2,2H3/b14-13-,25-17-,26-18-;
InChIKeyJWMZRBYVRPFJCH-QZKKIHIVSA-N
XLogP8.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.70
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3Z,7Z,11Z)-7-ethyl-2-methoxy-3-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;2-methylprop-2-enal with MolForge

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Related Compounds

(2E,6E,8E,10E,13E)-5,12-dimethoxy-2,6,11,15-tetramethylhexadeca-2,6,8,10,13-pentaenedial
CID 88311582
ethane;(3Z,7Z,11Z)-2-methoxy-7-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7,11-tetraene;prop-2-enal
CID 145122097
acetaldehyde;ethene;(3Z,7E)-2-methoxy-7-(methoxymethyl)-5,6,9-trimethylideneundeca-1,3,7-triene;prop-1-ene
CID 145122105
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
(3E,7E,11Z)-7-fluoro-2-methoxy-4-(methoxymethyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;prop-2-enal
CID 145122181
ethane;(3Z,7Z)-2-methoxy-7-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7-triene;prop-2-enal
CID 145122327
(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
(3R)-3-[(3Z,7E)-9-methoxy-7-(methoxymethyl)-4-methyl-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3,5-dimethylcyclopentene;2-methylprop-2-enal
CID 145122419
(3Z)-2-methoxy-3-(2-methoxyethyl)hexa-1,3,5-triene;2-methylprop-2-enal
CID 145122476
ethane;(4E,8Z)-4-methoxy-11,14-dimethyl-3,6,7,10-tetramethylidenepentadeca-4,8-diene;prop-2-enal
CID 145122595
(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
fluoromethane;(3Z,7Z)-2-methoxy-3-(2-methoxyethyl)-5,6,9-trimethylideneundeca-1,3,7-triene;prop-2-enal
CID 145122729

Frequently Asked Questions

What is the IUPAC name of (3Z,7Z,11Z)-7-ethyl-2-methoxy-3-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;2-methylprop-2-enal?
The IUPAC name of (3Z,7Z,11Z)-7-ethyl-2-methoxy-3-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;2-methylprop-2-enal (CID 145122268) is (3Z,7Z,11Z)-7-ethyl-2-methoxy-3-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;2-methylprop-2-enal.
What is the SMILES notation for (3Z,7Z,11Z)-7-ethyl-2-methoxy-3-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;2-methylprop-2-enal?
The canonical SMILES for (3Z,7Z,11Z)-7-ethyl-2-methoxy-3-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;2-methylprop-2-enal is C=C(/C=C(/CCOC)C(=C)OC)C(=C)/C(=C\C(=C)C(C)/C=C\C(C)CC)CC.C=C(C)C=O.
What is the InChIKey of (3Z,7Z,11Z)-7-ethyl-2-methoxy-3-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;2-methylprop-2-enal?
The InChIKey is JWMZRBYVRPFJCH-QZKKIHIVSA-N. The full InChI is InChI=1S/C26H40O2.C4H6O/c1-11-19(3)13-14-20(4)21(5)17-25(12-2)23(7)22(6)18-26(15-16-27-9)24(8)28-10;1-4(2)3-5/h13-14,17-20H,5-8,11-12,15-16H2,1-4,9-10H3;3H,1H2,2H3/b14-13-,25-17-,26-18-;.
What are the key properties of (3Z,7Z,11Z)-7-ethyl-2-methoxy-3-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;2-methylprop-2-enal?
(3Z,7Z,11Z)-7-ethyl-2-methoxy-3-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;2-methylprop-2-enal has a molecular weight of 454.70 g/mol, XLogP of 8.11, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,7Z,11Z)-7-ethyl-2-methoxy-3-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;2-methylprop-2-enal is sourced from PubChem (CID 145122268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).