(4E,8E,12Z)-8-fluoro-4-(methoxymethyl)-15,18-dimethyl-3,6,7,10,11,14-hexamethylidenenonadeca-4,8,12-triene

C29H41FO — CID 145122644

IUPAC(4E,8E,12Z)-8-fluoro-4-(methoxymethyl)-15,18-dimethyl-3,6,7,10,11,14-hexamethylidenenonadeca-4,8,12-triene
SMILESC=C(/C=C\C(=C)C(C)CCC(C)C)C(=C)/C=C(/F)C(=C)C(=C)/C=C(\COC)C(=C)CC
InChIInChI=1S/C29H41FO/c1-12-21(4)28(19-31-11)17-26(9)27(10)29(30)18-25(8)24(7)16-15-23(6)22(5)14-13-20(2)3/h15-18,20,22H,4,6-10,12-14,19H2,1-3,5,11H3/b16-15-,28-17-,29-18+
InChIKeyKAOVODGHPPPRII-CNSLVAMKSA-N
MW424.64 g/mol
LogP8.79
Rot. Bonds15

About (4E,8E,12Z)-8-fluoro-4-(methoxymethyl)-15,18-dimethyl-3,6,7,10,11,14-hexamethylidenenonadeca-4,8,12-triene

(4E,8E,12Z)-8-fluoro-4-(methoxymethyl)-15,18-dimethyl-3,6,7,10,11,14-hexamethylidenenonadeca-4,8,12-triene (PubChem CID 145122644) has the molecular formula C29H41FO and a molecular weight of 424.64 g/mol. Its IUPAC name is (4E,8E,12Z)-8-fluoro-4-(methoxymethyl)-15,18-dimethyl-3,6,7,10,11,14-hexamethylidenenonadeca-4,8,12-triene.

Molecular Properties

Compound Name(4E,8E,12Z)-8-fluoro-4-(methoxymethyl)-15,18-dimethyl-3,6,7,10,11,14-hexamethylidenenonadeca-4,8,12-triene
PubChem CID145122644
Molecular FormulaC29H41FO
Molecular Weight424.64 g/mol
Exact Mass424.31
IUPAC Name(4E,8E,12Z)-8-fluoro-4-(methoxymethyl)-15,18-dimethyl-3,6,7,10,11,14-hexamethylidenenonadeca-4,8,12-triene
SMILESC=C(/C=C\C(=C)C(C)CCC(C)C)C(=C)/C=C(/F)C(=C)C(=C)/C=C(\COC)C(=C)CC
InChIInChI=1S/C29H41FO/c1-12-21(4)28(19-31-11)17-26(9)27(10)29(30)18-25(8)24(7)16-15-23(6)22(5)14-13-20(2)3/h15-18,20,22H,4,6-10,12-14,19H2,1-3,5,11H3/b16-15-,28-17-,29-18+
InChIKeyKAOVODGHPPPRII-CNSLVAMKSA-N
XLogP8.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.64
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E,8E,12Z)-8-fluoro-4-(methoxymethyl)-15,18-dimethyl-3,6,7,10,11,14-hexamethylidenenonadeca-4,8,12-triene?
The IUPAC name of (4E,8E,12Z)-8-fluoro-4-(methoxymethyl)-15,18-dimethyl-3,6,7,10,11,14-hexamethylidenenonadeca-4,8,12-triene (CID 145122644) is (4E,8E,12Z)-8-fluoro-4-(methoxymethyl)-15,18-dimethyl-3,6,7,10,11,14-hexamethylidenenonadeca-4,8,12-triene.
What is the SMILES notation for (4E,8E,12Z)-8-fluoro-4-(methoxymethyl)-15,18-dimethyl-3,6,7,10,11,14-hexamethylidenenonadeca-4,8,12-triene?
The canonical SMILES for (4E,8E,12Z)-8-fluoro-4-(methoxymethyl)-15,18-dimethyl-3,6,7,10,11,14-hexamethylidenenonadeca-4,8,12-triene is C=C(/C=C\C(=C)C(C)CCC(C)C)C(=C)/C=C(/F)C(=C)C(=C)/C=C(\COC)C(=C)CC.
What is the InChIKey of (4E,8E,12Z)-8-fluoro-4-(methoxymethyl)-15,18-dimethyl-3,6,7,10,11,14-hexamethylidenenonadeca-4,8,12-triene?
The InChIKey is KAOVODGHPPPRII-CNSLVAMKSA-N. The full InChI is InChI=1S/C29H41FO/c1-12-21(4)28(19-31-11)17-26(9)27(10)29(30)18-25(8)24(7)16-15-23(6)22(5)14-13-20(2)3/h15-18,20,22H,4,6-10,12-14,19H2,1-3,5,11H3/b16-15-,28-17-,29-18+.
What are the key properties of (4E,8E,12Z)-8-fluoro-4-(methoxymethyl)-15,18-dimethyl-3,6,7,10,11,14-hexamethylidenenonadeca-4,8,12-triene?
(4E,8E,12Z)-8-fluoro-4-(methoxymethyl)-15,18-dimethyl-3,6,7,10,11,14-hexamethylidenenonadeca-4,8,12-triene has a molecular weight of 424.64 g/mol, XLogP of 8.79, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,8E,12Z)-8-fluoro-4-(methoxymethyl)-15,18-dimethyl-3,6,7,10,11,14-hexamethylidenenonadeca-4,8,12-triene is sourced from PubChem (CID 145122644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).