(3E,7E,11Z)-3,7-difluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidenenonadeca-1,3,7,11-tetraen-2-ol;propane

C29H42F2O — CID 142281630

About (3E,7E,11Z)-3,7-difluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidenenonadeca-1,3,7,11-tetraen-2-ol;propane

(3E,7E,11Z)-3,7-difluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidenenonadeca-1,3,7,11-tetraen-2-ol;propane (PubChem CID 142281630) has the molecular formula C29H42F2O and a molecular weight of 444.65 g/mol. Its IUPAC name is (3E,7E,11Z)-3,7-difluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidenenonadeca-1,3,7,11-tetraen-2-ol;propane.

Molecular Properties

• Compound Name: (3E,7E,11Z)-3,7-difluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidenenonadeca-1,3,7,11-tetraen-2-ol;propane
• PubChem CID: 142281630
• Molecular Formula: C29H42F2O
• Molecular Weight: 444.65 g/mol
• Exact Mass: 444.32
• IUPAC Name: (3E,7E,11Z)-3,7-difluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidenenonadeca-1,3,7,11-tetraen-2-ol;propane
• SMILES: C=C(/C=C\C(=C)C(C)CCC(C)CC)C(=C)/C=C(\F)C(=C)C(=C)/C=C(\F)C(=C)O.CCC
• InChI: InChI=1S/C26H34F2O.C3H8/c1-10-17(2)11-12-18(3)19(4)13-14-20(5)21(6)15-25(27)23(8)22(7)16-26(28)24(9)29;1-3-2/h13-18,29H,4-12H2,1-3H3;3H2,1-2H3/b14-13-,25-15+,26-16+
• InChIKey: XAMCTIWTIWGTKO-UESRFEMRSA-N
• XLogP: 9.98
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.65
LogP ≤ 5	9.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E,7E,11Z)-3,7-difluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidenenonadeca-1,3,7,11-tetraen-2-ol;propane?

The IUPAC name of (3E,7E,11Z)-3,7-difluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidenenonadeca-1,3,7,11-tetraen-2-ol;propane (CID 142281630) is (3E,7E,11Z)-3,7-difluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidenenonadeca-1,3,7,11-tetraen-2-ol;propane.

What is the SMILES notation for (3E,7E,11Z)-3,7-difluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidenenonadeca-1,3,7,11-tetraen-2-ol;propane?

The canonical SMILES for (3E,7E,11Z)-3,7-difluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidenenonadeca-1,3,7,11-tetraen-2-ol;propane is C=C(/C=C\C(=C)C(C)CCC(C)CC)C(=C)/C=C(\F)C(=C)C(=C)/C=C(\F)C(=C)O.CCC.

What is the InChIKey of (3E,7E,11Z)-3,7-difluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidenenonadeca-1,3,7,11-tetraen-2-ol;propane?

The InChIKey is XAMCTIWTIWGTKO-UESRFEMRSA-N. The full InChI is InChI=1S/C26H34F2O.C3H8/c1-10-17(2)11-12-18(3)19(4)13-14-20(5)21(6)15-25(27)23(8)22(7)16-26(28)24(9)29;1-3-2/h13-18,29H,4-12H2,1-3H3;3H2,1-2H3/b14-13-,25-15+,26-16+;.

What are the key properties of (3E,7E,11Z)-3,7-difluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidenenonadeca-1,3,7,11-tetraen-2-ol;propane?

(3E,7E,11Z)-3,7-difluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidenenonadeca-1,3,7,11-tetraen-2-ol;propane has a molecular weight of 444.65 g/mol, XLogP of 9.98, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,7E,11Z)-3,7-difluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidenenonadeca-1,3,7,11-tetraen-2-ol;propane is sourced from PubChem (CID 142281630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).