(3Z,7E,11E,15Z)-7,11-difluoro-2-methoxy-3-(methoxymethyl)-14,17-dimethyl-5,6,9,10,13-pentamethylidenenonadeca-1,3,7,11,15-pentaene

C29H38F2O2 — CID 145122282

IUPAC(3Z,7E,11E,15Z)-7,11-difluoro-2-methoxy-3-(methoxymethyl)-14,17-dimethyl-5,6,9,10,13-pentamethylidenenonadeca-1,3,7,11,15-pentaene
SMILESC=C(/C=C(/COC)C(=C)OC)C(=C)/C(F)=C/C(=C)C(=C)/C(F)=C\C(=C)C(C)/C=C\C(C)CC
InChIInChI=1S/C29H38F2O2/c1-12-19(2)13-14-20(3)21(4)16-28(30)25(8)23(6)17-29(31)24(7)22(5)15-27(18-32-10)26(9)33-11/h13-17,19-20H,4-9,12,18H2,1-3,10-11H3/b14-13-,27-15-,28-16+,29-17+
InChIKeyLBJDWZZVMOOPDJ-ZLZQCIMVSA-N
MW456.62 g/mol
LogP8.45
Rot. Bonds15

About (3Z,7E,11E,15Z)-7,11-difluoro-2-methoxy-3-(methoxymethyl)-14,17-dimethyl-5,6,9,10,13-pentamethylidenenonadeca-1,3,7,11,15-pentaene

(3Z,7E,11E,15Z)-7,11-difluoro-2-methoxy-3-(methoxymethyl)-14,17-dimethyl-5,6,9,10,13-pentamethylidenenonadeca-1,3,7,11,15-pentaene (PubChem CID 145122282) has the molecular formula C29H38F2O2 and a molecular weight of 456.62 g/mol. Its IUPAC name is (3Z,7E,11E,15Z)-7,11-difluoro-2-methoxy-3-(methoxymethyl)-14,17-dimethyl-5,6,9,10,13-pentamethylidenenonadeca-1,3,7,11,15-pentaene.

Molecular Properties

Compound Name(3Z,7E,11E,15Z)-7,11-difluoro-2-methoxy-3-(methoxymethyl)-14,17-dimethyl-5,6,9,10,13-pentamethylidenenonadeca-1,3,7,11,15-pentaene
PubChem CID145122282
Molecular FormulaC29H38F2O2
Molecular Weight456.62 g/mol
Exact Mass456.28
IUPAC Name(3Z,7E,11E,15Z)-7,11-difluoro-2-methoxy-3-(methoxymethyl)-14,17-dimethyl-5,6,9,10,13-pentamethylidenenonadeca-1,3,7,11,15-pentaene
SMILESC=C(/C=C(/COC)C(=C)OC)C(=C)/C(F)=C/C(=C)C(=C)/C(F)=C\C(=C)C(C)/C=C\C(C)CC
InChIInChI=1S/C29H38F2O2/c1-12-19(2)13-14-20(3)21(4)16-28(30)25(8)23(6)17-29(31)24(7)22(5)15-27(18-32-10)26(9)33-11/h13-17,19-20H,4-9,12,18H2,1-3,10-11H3/b14-13-,27-15-,28-16+,29-17+
InChIKeyLBJDWZZVMOOPDJ-ZLZQCIMVSA-N
XLogP8.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.62
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3Z,7E,11E,15Z)-7,11-difluoro-2-methoxy-3-(methoxymethyl)-14,17-dimethyl-5,6,9,10,13-pentamethylidenenonadeca-1,3,7,11,15-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z,7E,11E,15Z)-7,11-difluoro-2-methoxy-3-(methoxymethyl)-14,17-dimethyl-5,6,9,10,13-pentamethylidenenonadeca-1,3,7,11,15-pentaene?
The IUPAC name of (3Z,7E,11E,15Z)-7,11-difluoro-2-methoxy-3-(methoxymethyl)-14,17-dimethyl-5,6,9,10,13-pentamethylidenenonadeca-1,3,7,11,15-pentaene (CID 145122282) is (3Z,7E,11E,15Z)-7,11-difluoro-2-methoxy-3-(methoxymethyl)-14,17-dimethyl-5,6,9,10,13-pentamethylidenenonadeca-1,3,7,11,15-pentaene.
What is the SMILES notation for (3Z,7E,11E,15Z)-7,11-difluoro-2-methoxy-3-(methoxymethyl)-14,17-dimethyl-5,6,9,10,13-pentamethylidenenonadeca-1,3,7,11,15-pentaene?
The canonical SMILES for (3Z,7E,11E,15Z)-7,11-difluoro-2-methoxy-3-(methoxymethyl)-14,17-dimethyl-5,6,9,10,13-pentamethylidenenonadeca-1,3,7,11,15-pentaene is C=C(/C=C(/COC)C(=C)OC)C(=C)/C(F)=C/C(=C)C(=C)/C(F)=C\C(=C)C(C)/C=C\C(C)CC.
What is the InChIKey of (3Z,7E,11E,15Z)-7,11-difluoro-2-methoxy-3-(methoxymethyl)-14,17-dimethyl-5,6,9,10,13-pentamethylidenenonadeca-1,3,7,11,15-pentaene?
The InChIKey is LBJDWZZVMOOPDJ-ZLZQCIMVSA-N. The full InChI is InChI=1S/C29H38F2O2/c1-12-19(2)13-14-20(3)21(4)16-28(30)25(8)23(6)17-29(31)24(7)22(5)15-27(18-32-10)26(9)33-11/h13-17,19-20H,4-9,12,18H2,1-3,10-11H3/b14-13-,27-15-,28-16+,29-17+.
What are the key properties of (3Z,7E,11E,15Z)-7,11-difluoro-2-methoxy-3-(methoxymethyl)-14,17-dimethyl-5,6,9,10,13-pentamethylidenenonadeca-1,3,7,11,15-pentaene?
(3Z,7E,11E,15Z)-7,11-difluoro-2-methoxy-3-(methoxymethyl)-14,17-dimethyl-5,6,9,10,13-pentamethylidenenonadeca-1,3,7,11,15-pentaene has a molecular weight of 456.62 g/mol, XLogP of 8.45, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,7E,11E,15Z)-7,11-difluoro-2-methoxy-3-(methoxymethyl)-14,17-dimethyl-5,6,9,10,13-pentamethylidenenonadeca-1,3,7,11,15-pentaene is sourced from PubChem (CID 145122282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).