[(3Z,7Z,11Z)-11-ethyl-3-(1-methoxyethenyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-3,7,11-trienyl] formate

C26H38O3 — CID 145122490

IUPAC[(3Z,7Z,11Z)-11-ethyl-3-(1-methoxyethenyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-3,7,11-trienyl] formate
SMILESC=C(/C=C\C(=C)C(C)/C(=C\C(C)CC)CC)C(=C)/C=C(/CCOC=O)C(=C)OC
InChIInChI=1S/C26H38O3/c1-10-19(3)16-25(11-2)23(7)21(5)13-12-20(4)22(6)17-26(24(8)28-9)14-15-29-18-27/h12-13,16-19,23H,4-6,8,10-11,14-15H2,1-3,7,9H3/b13-12-,25-16-,26-17-
InChIKeyNNHNILNZTPWCRH-MOXYUOMBSA-N
MW398.59 g/mol
LogP6.88
Rot. Bonds15

About [(3Z,7Z,11Z)-11-ethyl-3-(1-methoxyethenyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-3,7,11-trienyl] formate

[(3Z,7Z,11Z)-11-ethyl-3-(1-methoxyethenyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-3,7,11-trienyl] formate (PubChem CID 145122490) has the molecular formula C26H38O3 and a molecular weight of 398.59 g/mol. Its IUPAC name is [(3Z,7Z,11Z)-11-ethyl-3-(1-methoxyethenyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-3,7,11-trienyl] formate.

Molecular Properties

Compound Name[(3Z,7Z,11Z)-11-ethyl-3-(1-methoxyethenyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-3,7,11-trienyl] formate
PubChem CID145122490
Molecular FormulaC26H38O3
Molecular Weight398.59 g/mol
Exact Mass398.28
IUPAC Name[(3Z,7Z,11Z)-11-ethyl-3-(1-methoxyethenyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-3,7,11-trienyl] formate
SMILESC=C(/C=C\C(=C)C(C)/C(=C\C(C)CC)CC)C(=C)/C=C(/CCOC=O)C(=C)OC
InChIInChI=1S/C26H38O3/c1-10-19(3)16-25(11-2)23(7)21(5)13-12-20(4)22(6)17-26(24(8)28-9)14-15-29-18-27/h12-13,16-19,23H,4-6,8,10-11,14-15H2,1-3,7,9H3/b13-12-,25-16-,26-17-
InChIKeyNNHNILNZTPWCRH-MOXYUOMBSA-N
XLogP6.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.59
LogP ≤ 56.88
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'}

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Frequently Asked Questions

What is the IUPAC name of [(3Z,7Z,11Z)-11-ethyl-3-(1-methoxyethenyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-3,7,11-trienyl] formate?
The IUPAC name of [(3Z,7Z,11Z)-11-ethyl-3-(1-methoxyethenyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-3,7,11-trienyl] formate (CID 145122490) is [(3Z,7Z,11Z)-11-ethyl-3-(1-methoxyethenyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-3,7,11-trienyl] formate.
What is the SMILES notation for [(3Z,7Z,11Z)-11-ethyl-3-(1-methoxyethenyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-3,7,11-trienyl] formate?
The canonical SMILES for [(3Z,7Z,11Z)-11-ethyl-3-(1-methoxyethenyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-3,7,11-trienyl] formate is C=C(/C=C\C(=C)C(C)/C(=C\C(C)CC)CC)C(=C)/C=C(/CCOC=O)C(=C)OC.
What is the InChIKey of [(3Z,7Z,11Z)-11-ethyl-3-(1-methoxyethenyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-3,7,11-trienyl] formate?
The InChIKey is NNHNILNZTPWCRH-MOXYUOMBSA-N. The full InChI is InChI=1S/C26H38O3/c1-10-19(3)16-25(11-2)23(7)21(5)13-12-20(4)22(6)17-26(24(8)28-9)14-15-29-18-27/h12-13,16-19,23H,4-6,8,10-11,14-15H2,1-3,7,9H3/b13-12-,25-16-,26-17-.
What are the key properties of [(3Z,7Z,11Z)-11-ethyl-3-(1-methoxyethenyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-3,7,11-trienyl] formate?
[(3Z,7Z,11Z)-11-ethyl-3-(1-methoxyethenyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-3,7,11-trienyl] formate has a molecular weight of 398.59 g/mol, XLogP of 6.88, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,7Z,11Z)-11-ethyl-3-(1-methoxyethenyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-3,7,11-trienyl] formate is sourced from PubChem (CID 145122490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).