(3Z,7Z)-3,4-difluoro-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;ethane

C23H36F2O — CID 144604201

IUPAC(3Z,7Z)-3,4-difluoro-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;ethane
SMILESC=C(/C=C\C(=C)C(C)CCC(C)CC)C(=C)/C(F)=C(\F)C(=C)OC.CC
InChIInChI=1S/C21H30F2O.C2H6/c1-9-14(2)10-11-15(3)16(4)12-13-17(5)18(6)20(22)21(23)19(7)24-8;1-2/h12-15H,4-7,9-11H2,1-3,8H3;1-2H3/b13-12-,21-20-;
InChIKeyVIQHMGHEZOPLFI-WBTXFMKCSA-N
MW366.54 g/mol
LogP8.01
Rot. Bonds11

About (3Z,7Z)-3,4-difluoro-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;ethane

(3Z,7Z)-3,4-difluoro-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;ethane (PubChem CID 144604201) has the molecular formula C23H36F2O and a molecular weight of 366.54 g/mol. Its IUPAC name is (3Z,7Z)-3,4-difluoro-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;ethane.

Molecular Properties

Compound Name(3Z,7Z)-3,4-difluoro-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;ethane
PubChem CID144604201
Molecular FormulaC23H36F2O
Molecular Weight366.54 g/mol
Exact Mass366.27
IUPAC Name(3Z,7Z)-3,4-difluoro-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;ethane
SMILESC=C(/C=C\C(=C)C(C)CCC(C)CC)C(=C)/C(F)=C(\F)C(=C)OC.CC
InChIInChI=1S/C21H30F2O.C2H6/c1-9-14(2)10-11-15(3)16(4)12-13-17(5)18(6)20(22)21(23)19(7)24-8;1-2/h12-15H,4-7,9-11H2,1-3,8H3;1-2H3/b13-12-,21-20-;
InChIKeyVIQHMGHEZOPLFI-WBTXFMKCSA-N
XLogP8.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.54
LogP ≤ 58.01
H-Bond Donors ≤ 50
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 (3Z,7Z)-3,4-difluoro-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;ethane?
The IUPAC name of (3Z,7Z)-3,4-difluoro-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;ethane (CID 144604201) is (3Z,7Z)-3,4-difluoro-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;ethane.
What is the SMILES notation for (3Z,7Z)-3,4-difluoro-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;ethane?
The canonical SMILES for (3Z,7Z)-3,4-difluoro-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;ethane is C=C(/C=C\C(=C)C(C)CCC(C)CC)C(=C)/C(F)=C(\F)C(=C)OC.CC.
What is the InChIKey of (3Z,7Z)-3,4-difluoro-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;ethane?
The InChIKey is VIQHMGHEZOPLFI-WBTXFMKCSA-N. The full InChI is InChI=1S/C21H30F2O.C2H6/c1-9-14(2)10-11-15(3)16(4)12-13-17(5)18(6)20(22)21(23)19(7)24-8;1-2/h12-15H,4-7,9-11H2,1-3,8H3;1-2H3/b13-12-,21-20-;.
What are the key properties of (3Z,7Z)-3,4-difluoro-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;ethane?
(3Z,7Z)-3,4-difluoro-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;ethane has a molecular weight of 366.54 g/mol, XLogP of 8.01, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,7Z)-3,4-difluoro-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;ethane is sourced from PubChem (CID 144604201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).