(3Z,7E,11Z)-7-fluoro-2-methoxy-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene

C21H25FO — CID 142282840

IUPAC(3Z,7E,11Z)-7-fluoro-2-methoxy-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene
SMILESC=C(/C=C\C(=C)C(=C)/C=C(\F)C(=C)C(=C)/C=C\C(=C)OC)CC
InChIInChI=1S/C21H25FO/c1-9-15(2)10-11-16(3)18(5)14-21(22)20(7)17(4)12-13-19(6)23-8/h10-14H,2-7,9H2,1,8H3/b11-10-,13-12-,21-14+
InChIKeyJPHYZKJMHRHVTA-UGNVTTIYSA-N
MW312.43 g/mol
LogP6.30
Rot. Bonds10

About (3Z,7E,11Z)-7-fluoro-2-methoxy-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene

(3Z,7E,11Z)-7-fluoro-2-methoxy-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene (PubChem CID 142282840) has the molecular formula C21H25FO and a molecular weight of 312.43 g/mol. Its IUPAC name is (3Z,7E,11Z)-7-fluoro-2-methoxy-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene.

Molecular Properties

Compound Name(3Z,7E,11Z)-7-fluoro-2-methoxy-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene
PubChem CID142282840
Molecular FormulaC21H25FO
Molecular Weight312.43 g/mol
Exact Mass312.19
IUPAC Name(3Z,7E,11Z)-7-fluoro-2-methoxy-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene
SMILESC=C(/C=C\C(=C)C(=C)/C=C(\F)C(=C)C(=C)/C=C\C(=C)OC)CC
InChIInChI=1S/C21H25FO/c1-9-15(2)10-11-16(3)18(5)14-21(22)20(7)17(4)12-13-19(6)23-8/h10-14H,2-7,9H2,1,8H3/b11-10-,13-12-,21-14+
InChIKeyJPHYZKJMHRHVTA-UGNVTTIYSA-N
XLogP6.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.43
LogP ≤ 56.30
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,7E,11Z)-7-fluoro-2-methoxy-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene?
The IUPAC name of (3Z,7E,11Z)-7-fluoro-2-methoxy-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene (CID 142282840) is (3Z,7E,11Z)-7-fluoro-2-methoxy-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene.
What is the SMILES notation for (3Z,7E,11Z)-7-fluoro-2-methoxy-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene?
The canonical SMILES for (3Z,7E,11Z)-7-fluoro-2-methoxy-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene is C=C(/C=C\C(=C)C(=C)/C=C(\F)C(=C)C(=C)/C=C\C(=C)OC)CC.
What is the InChIKey of (3Z,7E,11Z)-7-fluoro-2-methoxy-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene?
The InChIKey is JPHYZKJMHRHVTA-UGNVTTIYSA-N. The full InChI is InChI=1S/C21H25FO/c1-9-15(2)10-11-16(3)18(5)14-21(22)20(7)17(4)12-13-19(6)23-8/h10-14H,2-7,9H2,1,8H3/b11-10-,13-12-,21-14+.
What are the key properties of (3Z,7E,11Z)-7-fluoro-2-methoxy-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene?
(3Z,7E,11Z)-7-fluoro-2-methoxy-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene has a molecular weight of 312.43 g/mol, XLogP of 6.30, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,7E,11Z)-7-fluoro-2-methoxy-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene is sourced from PubChem (CID 142282840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).