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

C26H34F2O — CID 142281631

IUPAC(3E,7E,11Z)-3,7-difluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidenenonadeca-1,3,7,11-tetraen-2-ol
SMILESC=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
InChIInChI=1S/C26H34F2O/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/h13-18,29H,4-12H2,1-3H3/b14-13-,25-15+,26-16+
InChIKeyXQIMTGXBZVRVCB-KUQUVREKSA-N
MW400.55 g/mol
LogP8.56
Rot. Bonds13

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

(3E,7E,11Z)-3,7-difluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidenenonadeca-1,3,7,11-tetraen-2-ol (PubChem CID 142281631) has the molecular formula C26H34F2O and a molecular weight of 400.55 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.

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
PubChem CID142281631
Molecular FormulaC26H34F2O
Molecular Weight400.55 g/mol
Exact Mass400.26
IUPAC Name(3E,7E,11Z)-3,7-difluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidenenonadeca-1,3,7,11-tetraen-2-ol
SMILESC=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
InChIInChI=1S/C26H34F2O/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/h13-18,29H,4-12H2,1-3H3/b14-13-,25-15+,26-16+
InChIKeyXQIMTGXBZVRVCB-KUQUVREKSA-N
XLogP8.56
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.55
LogP ≤ 58.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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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?
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 (CID 142281631) is (3E,7E,11Z)-3,7-difluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidenenonadeca-1,3,7,11-tetraen-2-ol.
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?
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 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.
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?
The InChIKey is XQIMTGXBZVRVCB-KUQUVREKSA-N. The full InChI is InChI=1S/C26H34F2O/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/h13-18,29H,4-12H2,1-3H3/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?
(3E,7E,11Z)-3,7-difluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidenenonadeca-1,3,7,11-tetraen-2-ol has a molecular weight of 400.55 g/mol, XLogP of 8.56, 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 is sourced from PubChem (CID 142281631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).