ethane;(3Z,7Z)-2-methoxy-7-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7-triene;prop-2-enal

C28H46O3 — CID 145122327

IUPACethane;(3Z,7Z)-2-methoxy-7-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7-triene;prop-2-enal
SMILESC=C(/C=C\C(=C)C(=C)/C(=C\C(=C)C(C)CCC(C)C)CCOC)OC.C=CC=O.CC
InChIInChI=1S/C23H36O2.C3H4O.C2H6/c1-17(2)10-11-18(3)20(5)16-23(14-15-24-8)22(7)19(4)12-13-21(6)25-9;1-2-3-4;1-2/h12-13,16-18H,4-7,10-11,14-15H2,1-3,8-9H3;2-3H,1H2;1-2H3/b13-12-,23-16-;;
InChIKeyCWFYCGJPFYJFPL-BGWNIYMDSA-N
MW430.67 g/mol
LogP7.80
Rot. Bonds14

About ethane;(3Z,7Z)-2-methoxy-7-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7-triene;prop-2-enal

ethane;(3Z,7Z)-2-methoxy-7-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7-triene;prop-2-enal (PubChem CID 145122327) has the molecular formula C28H46O3 and a molecular weight of 430.67 g/mol. Its IUPAC name is ethane;(3Z,7Z)-2-methoxy-7-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7-triene;prop-2-enal.

Molecular Properties

Compound Nameethane;(3Z,7Z)-2-methoxy-7-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7-triene;prop-2-enal
PubChem CID145122327
Molecular FormulaC28H46O3
Molecular Weight430.67 g/mol
Exact Mass430.34
IUPAC Nameethane;(3Z,7Z)-2-methoxy-7-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7-triene;prop-2-enal
SMILESC=C(/C=C\C(=C)C(=C)/C(=C\C(=C)C(C)CCC(C)C)CCOC)OC.C=CC=O.CC
InChIInChI=1S/C23H36O2.C3H4O.C2H6/c1-17(2)10-11-18(3)20(5)16-23(14-15-24-8)22(7)19(4)12-13-21(6)25-9;1-2-3-4;1-2/h12-13,16-18H,4-7,10-11,14-15H2,1-3,8-9H3;2-3H,1H2;1-2H3/b13-12-,23-16-;;
InChIKeyCWFYCGJPFYJFPL-BGWNIYMDSA-N
XLogP7.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.67
LogP ≤ 57.80
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3Z,7E,11Z)-8-fluoro-2-methoxy-4-(2-methoxyethyl)-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene
CID 145121886
(2Z,6E,8Z,12E,14E)-5-methoxy-8,12-dimethyl-16-[5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]hexadeca-2,6,8,12,14-pentaenal
CID 137487488
(3Z,7E,11Z)-8-fluoro-2-methoxy-4-(2-methoxyethyl)-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene;(E)-2-methylbut-2-enal
CID 145121885
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
ethane;formaldehyde;(3Z,7Z)-2-methoxy-3-(methoxymethyl)-7,10,13-trimethyl-5,6,9-trimethylidenetetradeca-1,3,7-triene;prop-1-ene
CID 145122167
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
ethane;formaldehyde;(4E,8Z)-4-(methoxymethyl)-8,11,14-trimethyl-3,6,7,10-tetramethylidenepentadeca-4,8-diene;prop-1-ene
CID 145122179
(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;(3R)-3-[(3E,7Z)-9-methoxy-3-(methoxymethyl)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3,5-dimethylcyclopentene;prop-2-enal
CID 145122207
(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
(4Z,8E,12Z)-9-(2-methoxyethoxy)-15,18-dimethyl-3,6,7,10,11,14-hexamethylidenenonadeca-4,8,12-triene;prop-2-enal
CID 145122301
ethane;(4Z,8E,12Z)-8-fluoro-4-(2-methoxyethyl)-15,18-dimethyl-3,6,7,10,11,14-hexamethylidenenonadeca-4,8,12-triene;prop-2-enal
CID 145122370

Frequently Asked Questions

What is the IUPAC name of ethane;(3Z,7Z)-2-methoxy-7-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7-triene;prop-2-enal?
The IUPAC name of ethane;(3Z,7Z)-2-methoxy-7-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7-triene;prop-2-enal (CID 145122327) is ethane;(3Z,7Z)-2-methoxy-7-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7-triene;prop-2-enal.
What is the SMILES notation for ethane;(3Z,7Z)-2-methoxy-7-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7-triene;prop-2-enal?
The canonical SMILES for ethane;(3Z,7Z)-2-methoxy-7-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7-triene;prop-2-enal is C=C(/C=C\C(=C)C(=C)/C(=C\C(=C)C(C)CCC(C)C)CCOC)OC.C=CC=O.CC.
What is the InChIKey of ethane;(3Z,7Z)-2-methoxy-7-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7-triene;prop-2-enal?
The InChIKey is CWFYCGJPFYJFPL-BGWNIYMDSA-N. The full InChI is InChI=1S/C23H36O2.C3H4O.C2H6/c1-17(2)10-11-18(3)20(5)16-23(14-15-24-8)22(7)19(4)12-13-21(6)25-9;1-2-3-4;1-2/h12-13,16-18H,4-7,10-11,14-15H2,1-3,8-9H3;2-3H,1H2;1-2H3/b13-12-,23-16-;;.
What are the key properties of ethane;(3Z,7Z)-2-methoxy-7-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7-triene;prop-2-enal?
ethane;(3Z,7Z)-2-methoxy-7-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7-triene;prop-2-enal has a molecular weight of 430.67 g/mol, XLogP of 7.80, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3Z,7Z)-2-methoxy-7-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7-triene;prop-2-enal is sourced from PubChem (CID 145122327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).