(3Z,7Z)-3,4-difluoro-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7,14-tetraene

C21H28F2O — CID 145400695

IUPAC(3Z,7Z)-3,4-difluoro-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7,14-tetraene
SMILESC=CC(C)CCC(C)C(=C)/C=C\C(=C)C(=C)/C(F)=C(\F)C(=C)OC
InChIInChI=1S/C21H28F2O/c1-9-14(2)10-11-15(3)16(4)12-13-17(5)18(6)20(22)21(23)19(7)24-8/h9,12-15H,1,4-7,10-11H2,2-3,8H3/b13-12-,21-20-
InChIKeyROLRKIWVUWUKGY-ZIQNDBORSA-N
MW334.45 g/mol
LogP6.76
Rot. Bonds11

About (3Z,7Z)-3,4-difluoro-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7,14-tetraene

(3Z,7Z)-3,4-difluoro-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7,14-tetraene (PubChem CID 145400695) has the molecular formula C21H28F2O and a molecular weight of 334.45 g/mol. Its IUPAC name is (3Z,7Z)-3,4-difluoro-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7,14-tetraene.

Molecular Properties

Compound Name(3Z,7Z)-3,4-difluoro-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7,14-tetraene
PubChem CID145400695
Molecular FormulaC21H28F2O
Molecular Weight334.45 g/mol
Exact Mass334.21
IUPAC Name(3Z,7Z)-3,4-difluoro-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7,14-tetraene
SMILESC=CC(C)CCC(C)C(=C)/C=C\C(=C)C(=C)/C(F)=C(\F)C(=C)OC
InChIInChI=1S/C21H28F2O/c1-9-14(2)10-11-15(3)16(4)12-13-17(5)18(6)20(22)21(23)19(7)24-8/h9,12-15H,1,4-7,10-11H2,2-3,8H3/b13-12-,21-20-
InChIKeyROLRKIWVUWUKGY-ZIQNDBORSA-N
XLogP6.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.45
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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'}

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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-1,3,7,14-tetraene?
The IUPAC name of (3Z,7Z)-3,4-difluoro-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7,14-tetraene (CID 145400695) is (3Z,7Z)-3,4-difluoro-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7,14-tetraene.
What is the SMILES notation for (3Z,7Z)-3,4-difluoro-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7,14-tetraene?
The canonical SMILES for (3Z,7Z)-3,4-difluoro-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7,14-tetraene is C=CC(C)CCC(C)C(=C)/C=C\C(=C)C(=C)/C(F)=C(\F)C(=C)OC.
What is the InChIKey of (3Z,7Z)-3,4-difluoro-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7,14-tetraene?
The InChIKey is ROLRKIWVUWUKGY-ZIQNDBORSA-N. The full InChI is InChI=1S/C21H28F2O/c1-9-14(2)10-11-15(3)16(4)12-13-17(5)18(6)20(22)21(23)19(7)24-8/h9,12-15H,1,4-7,10-11H2,2-3,8H3/b13-12-,21-20-.
What are the key properties of (3Z,7Z)-3,4-difluoro-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7,14-tetraene?
(3Z,7Z)-3,4-difluoro-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7,14-tetraene has a molecular weight of 334.45 g/mol, XLogP of 6.76, 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-1,3,7,14-tetraene is sourced from PubChem (CID 145400695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).