[(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

C35H52O3 — CID 145122378

IUPAC[(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
SMILESC=C(/C=C(/C)C(=C)C(=C)/C=C\C(=C)C(C)CCC(C)CC)C(=C)/C=C(/CCOC=O)C(=C)OC.C=C(C)C
InChIInChI=1S/C31H44O3.C4H8/c1-12-22(2)13-14-23(3)24(4)15-16-25(5)29(9)28(8)19-26(6)27(7)20-31(30(10)33-11)17-18-34-21-32;1-4(2)3/h15-16,19-23H,4-7,9-10,12-14,17-18H2,1-3,8,11H3;1H2,2-3H3/b16-15-,28-19-,31-20-;
InChIKeyHLIVKVXNVQNKIJ-DFMYDJDNSA-N
MW520.80 g/mol
LogP9.96
Rot. Bonds18

About [(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

[(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 (PubChem CID 145122378) has the molecular formula C35H52O3 and a molecular weight of 520.80 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID145122378
Molecular FormulaC35H52O3
Molecular Weight520.80 g/mol
Exact Mass520.39
IUPAC Name[(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
SMILESC=C(/C=C(/C)C(=C)C(=C)/C=C\C(=C)C(C)CCC(C)CC)C(=C)/C=C(/CCOC=O)C(=C)OC.C=C(C)C
InChIInChI=1S/C31H44O3.C4H8/c1-12-22(2)13-14-23(3)24(4)15-16-25(5)29(9)28(8)19-26(6)27(7)20-31(30(10)33-11)17-18-34-21-32;1-4(2)3/h15-16,19-23H,4-7,9-10,12-14,17-18H2,1-3,8,11H3;1H2,2-3H3/b16-15-,28-19-,31-20-;
InChIKeyHLIVKVXNVQNKIJ-DFMYDJDNSA-N
XLogP9.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.80
LogP ≤ 59.96
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

(3Z,7Z,11Z)-4-ethyl-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylidenenonadeca-1,3,7,11-tetraene;propane
CID 142281976
(4Z,8Z,12Z)-8-ethyl-15,18-dimethyl-3,6,7,10,11,14-hexamethylideneicosa-4,8,12-triene
CID 145235202
(3E,7Z)-2-methoxy-3-(2-methoxyethoxy)-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7-triene
CID 145122369
ethane;3-methylheptane;(3Z)-2,6,9-trimethyl-5-methylideneundeca-1,3-diene
CID 143901355
(3Z,7Z)-3,4-difluoro-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7-triene
CID 176948900
[(2E,6E)-2-but-1-en-2-yl-6-fluoro-9,12-dimethyl-4,5,8-trimethylidenetetradeca-2,6-dienyl] acetate
CID 145122796
(3Z,7Z)-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7-triene
CID 144676252
(4E,8Z)-5-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidenepentadeca-4,8-diene;2-methylprop-2-enal
CID 145122813
(Z)-7,10,11,14-tetramethyl-3,6-dimethylidenehexadec-4-ene
CID 144714644
(Z)-6,9-dimethyl-2,5-dimethylideneundec-3-enenitrile
CID 142297576
(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
(3Z)-8-methoxy-2,6-dimethyl-5-methylideneocta-1,3-diene
CID 145192071

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C(/C=C(/C)C(=C)C(=C)/C=C\C(=C)C(C)CCC(C)CC)C(=C)/C=C(/CCOC=O)C(=C)OC.C=C(C)C.
What is the InChIKey of [(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?
The InChIKey is HLIVKVXNVQNKIJ-DFMYDJDNSA-N. The full InChI is InChI=1S/C31H44O3.C4H8/c1-12-22(2)13-14-23(3)24(4)15-16-25(5)29(9)28(8)19-26(6)27(7)20-31(30(10)33-11)17-18-34-21-32;1-4(2)3/h15-16,19-23H,4-7,9-10,12-14,17-18H2,1-3,8,11H3;1H2,2-3H3/b16-15-,28-19-,31-20-;.
What are the key properties of [(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?
[(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 has a molecular weight of 520.80 g/mol, XLogP of 9.96, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 145122378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).