(4Z,8Z,12Z)-8-ethyl-4-(2-methoxyethyl)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene;2-methylprop-2-enal

C31H48O2 — CID 145122413

IUPAC(4Z,8Z,12Z)-8-ethyl-4-(2-methoxyethyl)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene;2-methylprop-2-enal
SMILESC=C(/C=C(/CCOC)C(=C)CC)C(=C)/C(=C/C(=C)C(C)/C=C\C(C)CC)CC.C=C(C)C=O
InChIInChI=1S/C27H42O.C4H6O/c1-11-20(4)14-15-22(6)23(7)18-26(13-3)25(9)24(8)19-27(16-17-28-10)21(5)12-2;1-4(2)3-5/h14-15,18-20,22H,5,7-9,11-13,16-17H2,1-4,6,10H3;3H,1H2,2H3/b15-14-,26-18-,27-19-;
InChIKeySYGSNPZDYCUPRW-BMJZYIKPSA-N
MW452.72 g/mol
LogP8.92
Rot. Bonds15

About (4Z,8Z,12Z)-8-ethyl-4-(2-methoxyethyl)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene;2-methylprop-2-enal

(4Z,8Z,12Z)-8-ethyl-4-(2-methoxyethyl)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene;2-methylprop-2-enal (PubChem CID 145122413) has the molecular formula C31H48O2 and a molecular weight of 452.72 g/mol. Its IUPAC name is (4Z,8Z,12Z)-8-ethyl-4-(2-methoxyethyl)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene;2-methylprop-2-enal.

Molecular Properties

Compound Name(4Z,8Z,12Z)-8-ethyl-4-(2-methoxyethyl)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene;2-methylprop-2-enal
PubChem CID145122413
Molecular FormulaC31H48O2
Molecular Weight452.72 g/mol
Exact Mass452.37
IUPAC Name(4Z,8Z,12Z)-8-ethyl-4-(2-methoxyethyl)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene;2-methylprop-2-enal
SMILESC=C(/C=C(/CCOC)C(=C)CC)C(=C)/C(=C/C(=C)C(C)/C=C\C(C)CC)CC.C=C(C)C=O
InChIInChI=1S/C27H42O.C4H6O/c1-11-20(4)14-15-22(6)23(7)18-26(13-3)25(9)24(8)19-27(16-17-28-10)21(5)12-2;1-4(2)3-5/h14-15,18-20,22H,5,7-9,11-13,16-17H2,1-4,6,10H3;3H,1H2,2H3/b15-14-,26-18-,27-19-;
InChIKeySYGSNPZDYCUPRW-BMJZYIKPSA-N
XLogP8.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.72
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 (4Z,8Z,12Z)-8-ethyl-4-(2-methoxyethyl)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene;2-methylprop-2-enal with MolForge

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Related Compounds

(3Z,7E,11Z)-3-but-1-en-2-yl-7-fluoro-10,13-dimethyl-5,6,9-trimethylidenepentadeca-3,7,11-trien-1-ol
CID 145122426
acetaldehyde;(3Z,7Z,11Z)-2-methoxy-4-(3-methoxypropyl)-7,10,13-trimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;prop-1-ene
CID 145122433
(4E,8Z)-5-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidenepentadeca-4,8-diene;2-methylprop-2-enal
CID 145122813
[(3Z,7Z,11Z)-3-(1-methoxyethenyl)-8,14,17-trimethyl-5,6,9,10,13-pentamethylidenenonadeca-3,7,11-trienyl] formate;2-methylprop-1-ene
CID 145122378
[(2E,6E)-2-but-1-en-2-yl-6-fluoro-9,12-dimethyl-4,5,8-trimethylidenetetradeca-2,6-dienyl] acetate
CID 145122796
2-methoxyethanamine;2-methylprop-2-enal
CID 144696365
(3Z,7Z,11Z)-4-ethyl-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylidenenonadeca-1,3,7,11-tetraene;propane
CID 142281976
N-(2-methoxyethyl)-4-methylhex-2-en-1-amine
CID 115278166
3,6-dimethyloct-4-ene
CID 73165576
(4Z,8Z)-4,5,8,9-tetrafluoro-1,12-dimethoxy-3,6,7,10-tetramethylidenedodeca-4,8-diene
CID 145420672
(3Z)-8-methoxy-2,6-dimethyl-5-methylideneocta-1,3-diene
CID 145192071
ethanol;2-methylprop-2-enal
CID 88639201

Frequently Asked Questions

What is the IUPAC name of (4Z,8Z,12Z)-8-ethyl-4-(2-methoxyethyl)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene;2-methylprop-2-enal?
The IUPAC name of (4Z,8Z,12Z)-8-ethyl-4-(2-methoxyethyl)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene;2-methylprop-2-enal (CID 145122413) is (4Z,8Z,12Z)-8-ethyl-4-(2-methoxyethyl)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene;2-methylprop-2-enal.
What is the SMILES notation for (4Z,8Z,12Z)-8-ethyl-4-(2-methoxyethyl)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene;2-methylprop-2-enal?
The canonical SMILES for (4Z,8Z,12Z)-8-ethyl-4-(2-methoxyethyl)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene;2-methylprop-2-enal is C=C(/C=C(/CCOC)C(=C)CC)C(=C)/C(=C/C(=C)C(C)/C=C\C(C)CC)CC.C=C(C)C=O.
What is the InChIKey of (4Z,8Z,12Z)-8-ethyl-4-(2-methoxyethyl)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene;2-methylprop-2-enal?
The InChIKey is SYGSNPZDYCUPRW-BMJZYIKPSA-N. The full InChI is InChI=1S/C27H42O.C4H6O/c1-11-20(4)14-15-22(6)23(7)18-26(13-3)25(9)24(8)19-27(16-17-28-10)21(5)12-2;1-4(2)3-5/h14-15,18-20,22H,5,7-9,11-13,16-17H2,1-4,6,10H3;3H,1H2,2H3/b15-14-,26-18-,27-19-;.
What are the key properties of (4Z,8Z,12Z)-8-ethyl-4-(2-methoxyethyl)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene;2-methylprop-2-enal?
(4Z,8Z,12Z)-8-ethyl-4-(2-methoxyethyl)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene;2-methylprop-2-enal has a molecular weight of 452.72 g/mol, XLogP of 8.92, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,8Z,12Z)-8-ethyl-4-(2-methoxyethyl)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene;2-methylprop-2-enal is sourced from PubChem (CID 145122413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).