[(3Z,7Z,11Z)-3-(1-methoxyethenyl)-8,14,17-trimethyl-5,6,9,10,13-pentamethylidenenonadeca-3,7,11-trienyl] formate

C31H44O3 — CID 145122379

IUPAC[(3Z,7Z,11Z)-3-(1-methoxyethenyl)-8,14,17-trimethyl-5,6,9,10,13-pentamethylidenenonadeca-3,7,11-trienyl] formate
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
InChIInChI=1S/C31H44O3/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/h15-16,19-23H,4-7,9-10,12-14,17-18H2,1-3,8,11H3/b16-15-,28-19-,31-20-
InChIKeyRCEKZAAHLKJYMX-IGOZQYMGSA-N
MW464.69 g/mol
LogP8.38
Rot. Bonds18

About [(3Z,7Z,11Z)-3-(1-methoxyethenyl)-8,14,17-trimethyl-5,6,9,10,13-pentamethylidenenonadeca-3,7,11-trienyl] formate

[(3Z,7Z,11Z)-3-(1-methoxyethenyl)-8,14,17-trimethyl-5,6,9,10,13-pentamethylidenenonadeca-3,7,11-trienyl] formate (PubChem CID 145122379) has the molecular formula C31H44O3 and a molecular weight of 464.69 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.

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
PubChem CID145122379
Molecular FormulaC31H44O3
Molecular Weight464.69 g/mol
Exact Mass464.33
IUPAC Name[(3Z,7Z,11Z)-3-(1-methoxyethenyl)-8,14,17-trimethyl-5,6,9,10,13-pentamethylidenenonadeca-3,7,11-trienyl] formate
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
InChIInChI=1S/C31H44O3/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/h15-16,19-23H,4-7,9-10,12-14,17-18H2,1-3,8,11H3/b16-15-,28-19-,31-20-
InChIKeyRCEKZAAHLKJYMX-IGOZQYMGSA-N
XLogP8.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.69
LogP ≤ 58.38
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': '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 with MolForge

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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?
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 (CID 145122379) is [(3Z,7Z,11Z)-3-(1-methoxyethenyl)-8,14,17-trimethyl-5,6,9,10,13-pentamethylidenenonadeca-3,7,11-trienyl] formate.
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?
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 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.
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?
The InChIKey is RCEKZAAHLKJYMX-IGOZQYMGSA-N. The full InChI is InChI=1S/C31H44O3/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/h15-16,19-23H,4-7,9-10,12-14,17-18H2,1-3,8,11H3/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?
[(3Z,7Z,11Z)-3-(1-methoxyethenyl)-8,14,17-trimethyl-5,6,9,10,13-pentamethylidenenonadeca-3,7,11-trienyl] formate has a molecular weight of 464.69 g/mol, XLogP of 8.38, 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 is sourced from PubChem (CID 145122379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).