(3E,7E,11Z)-4,8-difluoro-5,6,9,10,13-pentamethylidenehexadeca-1,3,7,11-tetraen-2-ol

C21H24F2O — CID 145464270

IUPAC(3E,7E,11Z)-4,8-difluoro-5,6,9,10,13-pentamethylidenehexadeca-1,3,7,11-tetraen-2-ol
SMILESC=C(O)/C=C(\F)C(=C)C(=C)/C=C(\F)C(=C)C(=C)/C=C\C(=C)CCC
InChIInChI=1S/C21H24F2O/c1-8-9-14(2)10-11-15(3)18(6)20(22)12-16(4)19(7)21(23)13-17(5)24/h10-13,24H,2-9H2,1H3/b11-10-,20-12+,21-13+
InChIKeyGCYXYPZWBKVYJL-JDRGZWGISA-N
MW330.42 g/mol
LogP6.90
Rot. Bonds10

About (3E,7E,11Z)-4,8-difluoro-5,6,9,10,13-pentamethylidenehexadeca-1,3,7,11-tetraen-2-ol

(3E,7E,11Z)-4,8-difluoro-5,6,9,10,13-pentamethylidenehexadeca-1,3,7,11-tetraen-2-ol (PubChem CID 145464270) has the molecular formula C21H24F2O and a molecular weight of 330.42 g/mol. Its IUPAC name is (3E,7E,11Z)-4,8-difluoro-5,6,9,10,13-pentamethylidenehexadeca-1,3,7,11-tetraen-2-ol.

Molecular Properties

Compound Name(3E,7E,11Z)-4,8-difluoro-5,6,9,10,13-pentamethylidenehexadeca-1,3,7,11-tetraen-2-ol
PubChem CID145464270
Molecular FormulaC21H24F2O
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name(3E,7E,11Z)-4,8-difluoro-5,6,9,10,13-pentamethylidenehexadeca-1,3,7,11-tetraen-2-ol
SMILESC=C(O)/C=C(\F)C(=C)C(=C)/C=C(\F)C(=C)C(=C)/C=C\C(=C)CCC
InChIInChI=1S/C21H24F2O/c1-8-9-14(2)10-11-15(3)18(6)20(22)12-16(4)19(7)21(23)13-17(5)24/h10-13,24H,2-9H2,1H3/b11-10-,20-12+,21-13+
InChIKeyGCYXYPZWBKVYJL-JDRGZWGISA-N
XLogP6.90
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.42
LogP ≤ 56.90
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)-4,8-difluoro-5,6,9,10,13-pentamethylidenehexadeca-1,3,7,11-tetraen-2-ol?
The IUPAC name of (3E,7E,11Z)-4,8-difluoro-5,6,9,10,13-pentamethylidenehexadeca-1,3,7,11-tetraen-2-ol (CID 145464270) is (3E,7E,11Z)-4,8-difluoro-5,6,9,10,13-pentamethylidenehexadeca-1,3,7,11-tetraen-2-ol.
What is the SMILES notation for (3E,7E,11Z)-4,8-difluoro-5,6,9,10,13-pentamethylidenehexadeca-1,3,7,11-tetraen-2-ol?
The canonical SMILES for (3E,7E,11Z)-4,8-difluoro-5,6,9,10,13-pentamethylidenehexadeca-1,3,7,11-tetraen-2-ol is C=C(O)/C=C(\F)C(=C)C(=C)/C=C(\F)C(=C)C(=C)/C=C\C(=C)CCC.
What is the InChIKey of (3E,7E,11Z)-4,8-difluoro-5,6,9,10,13-pentamethylidenehexadeca-1,3,7,11-tetraen-2-ol?
The InChIKey is GCYXYPZWBKVYJL-JDRGZWGISA-N. The full InChI is InChI=1S/C21H24F2O/c1-8-9-14(2)10-11-15(3)18(6)20(22)12-16(4)19(7)21(23)13-17(5)24/h10-13,24H,2-9H2,1H3/b11-10-,20-12+,21-13+.
What are the key properties of (3E,7E,11Z)-4,8-difluoro-5,6,9,10,13-pentamethylidenehexadeca-1,3,7,11-tetraen-2-ol?
(3E,7E,11Z)-4,8-difluoro-5,6,9,10,13-pentamethylidenehexadeca-1,3,7,11-tetraen-2-ol has a molecular weight of 330.42 g/mol, XLogP of 6.90, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,7E,11Z)-4,8-difluoro-5,6,9,10,13-pentamethylidenehexadeca-1,3,7,11-tetraen-2-ol is sourced from PubChem (CID 145464270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).