(3Z,7Z,11E)-2-but-3-enoxy-14-(2-butoxypropoxy)-3,4,12-trifluoro-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene

C31H41F3O3 — CID 143773128

IUPAC(3Z,7Z,11E)-2-but-3-enoxy-14-(2-butoxypropoxy)-3,4,12-trifluoro-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene
SMILESC=CCCOC(=C)/C(F)=C(\F)C(=C)C(=C)/C=C\C(=C)C(=C)/C=C(\F)C(=C)C(C)OCC(C)OCCCC
InChIInChI=1S/C31H41F3O3/c1-11-13-17-35-24(6)20-37-27(9)26(8)29(32)19-23(5)21(3)15-16-22(4)25(7)30(33)31(34)28(10)36-18-14-12-2/h12,15-16,19,24,27H,2-5,7-8,10-11,13-14,17-18,20H2,1,6,9H3/b16-15-,29-19+,31-30-
InChIKeyVHPOZYMCXULFHU-DCKDLTRQSA-N
MW518.66 g/mol
LogP9.04
Rot. Bonds20

About (3Z,7Z,11E)-2-but-3-enoxy-14-(2-butoxypropoxy)-3,4,12-trifluoro-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene

(3Z,7Z,11E)-2-but-3-enoxy-14-(2-butoxypropoxy)-3,4,12-trifluoro-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene (PubChem CID 143773128) has the molecular formula C31H41F3O3 and a molecular weight of 518.66 g/mol. Its IUPAC name is (3Z,7Z,11E)-2-but-3-enoxy-14-(2-butoxypropoxy)-3,4,12-trifluoro-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene.

Molecular Properties

Compound Name(3Z,7Z,11E)-2-but-3-enoxy-14-(2-butoxypropoxy)-3,4,12-trifluoro-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene
PubChem CID143773128
Molecular FormulaC31H41F3O3
Molecular Weight518.66 g/mol
Exact Mass518.30
IUPAC Name(3Z,7Z,11E)-2-but-3-enoxy-14-(2-butoxypropoxy)-3,4,12-trifluoro-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene
SMILESC=CCCOC(=C)/C(F)=C(\F)C(=C)C(=C)/C=C\C(=C)C(=C)/C=C(\F)C(=C)C(C)OCC(C)OCCCC
InChIInChI=1S/C31H41F3O3/c1-11-13-17-35-24(6)20-37-27(9)26(8)29(32)19-23(5)21(3)15-16-22(4)25(7)30(33)31(34)28(10)36-18-14-12-2/h12,15-16,19,24,27H,2-5,7-8,10-11,13-14,17-18,20H2,1,6,9H3/b16-15-,29-19+,31-30-
InChIKeyVHPOZYMCXULFHU-DCKDLTRQSA-N
XLogP9.04
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.66
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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,11E)-2-but-3-enoxy-14-(2-butoxypropoxy)-3,4,12-trifluoro-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene?
The IUPAC name of (3Z,7Z,11E)-2-but-3-enoxy-14-(2-butoxypropoxy)-3,4,12-trifluoro-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene (CID 143773128) is (3Z,7Z,11E)-2-but-3-enoxy-14-(2-butoxypropoxy)-3,4,12-trifluoro-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene.
What is the SMILES notation for (3Z,7Z,11E)-2-but-3-enoxy-14-(2-butoxypropoxy)-3,4,12-trifluoro-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene?
The canonical SMILES for (3Z,7Z,11E)-2-but-3-enoxy-14-(2-butoxypropoxy)-3,4,12-trifluoro-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene is C=CCCOC(=C)/C(F)=C(\F)C(=C)C(=C)/C=C\C(=C)C(=C)/C=C(\F)C(=C)C(C)OCC(C)OCCCC.
What is the InChIKey of (3Z,7Z,11E)-2-but-3-enoxy-14-(2-butoxypropoxy)-3,4,12-trifluoro-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene?
The InChIKey is VHPOZYMCXULFHU-DCKDLTRQSA-N. The full InChI is InChI=1S/C31H41F3O3/c1-11-13-17-35-24(6)20-37-27(9)26(8)29(32)19-23(5)21(3)15-16-22(4)25(7)30(33)31(34)28(10)36-18-14-12-2/h12,15-16,19,24,27H,2-5,7-8,10-11,13-14,17-18,20H2,1,6,9H3/b16-15-,29-19+,31-30-.
What are the key properties of (3Z,7Z,11E)-2-but-3-enoxy-14-(2-butoxypropoxy)-3,4,12-trifluoro-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene?
(3Z,7Z,11E)-2-but-3-enoxy-14-(2-butoxypropoxy)-3,4,12-trifluoro-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene has a molecular weight of 518.66 g/mol, XLogP of 9.04, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,7Z,11E)-2-but-3-enoxy-14-(2-butoxypropoxy)-3,4,12-trifluoro-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene is sourced from PubChem (CID 143773128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).