(3Z,7Z,11E)-3,4,12-trifluoro-2-methyl-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)pentadeca-1,3,7,11-tetraene

C25H31F3O — CID 143772840

IUPAC(3Z,7Z,11E)-3,4,12-trifluoro-2-methyl-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)pentadeca-1,3,7,11-tetraene
SMILESC=C(/C=C\C(=C)C(=C)/C(F)=C(/F)C(=C)C)C(=C)/C=C(/F)C(=C)C(C)OCC(C)C
InChIInChI=1S/C25H31F3O/c1-15(2)14-29-22(10)21(9)23(26)13-19(7)17(5)11-12-18(6)20(8)25(28)24(27)16(3)4/h11-13,15,22H,3,5-9,14H2,1-2,4,10H3/b12-11-,23-13+,25-24-
InChIKeyLELSYKBOUSJRPQ-DBKBYEBWSA-N
MW404.52 g/mol
LogP7.96
Rot. Bonds12

About (3Z,7Z,11E)-3,4,12-trifluoro-2-methyl-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)pentadeca-1,3,7,11-tetraene

(3Z,7Z,11E)-3,4,12-trifluoro-2-methyl-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)pentadeca-1,3,7,11-tetraene (PubChem CID 143772840) has the molecular formula C25H31F3O and a molecular weight of 404.52 g/mol. Its IUPAC name is (3Z,7Z,11E)-3,4,12-trifluoro-2-methyl-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)pentadeca-1,3,7,11-tetraene.

Molecular Properties

Compound Name(3Z,7Z,11E)-3,4,12-trifluoro-2-methyl-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)pentadeca-1,3,7,11-tetraene
PubChem CID143772840
Molecular FormulaC25H31F3O
Molecular Weight404.52 g/mol
Exact Mass404.23
IUPAC Name(3Z,7Z,11E)-3,4,12-trifluoro-2-methyl-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)pentadeca-1,3,7,11-tetraene
SMILESC=C(/C=C\C(=C)C(=C)/C(F)=C(/F)C(=C)C)C(=C)/C=C(/F)C(=C)C(C)OCC(C)C
InChIInChI=1S/C25H31F3O/c1-15(2)14-29-22(10)21(9)23(26)13-19(7)17(5)11-12-18(6)20(8)25(28)24(27)16(3)4/h11-13,15,22H,3,5-9,14H2,1-2,4,10H3/b12-11-,23-13+,25-24-
InChIKeyLELSYKBOUSJRPQ-DBKBYEBWSA-N
XLogP7.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.52
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3Z,7Z,11E)-3,4,12-trifluoro-2-methyl-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)pentadeca-1,3,7,11-tetraene with MolForge

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Related Compounds

5-Methyl-2-(2,2,2-trifluoro-1-methoxyethyl)cyclohexa-1,3-diene
CID 68215925
5-Butoxy-6-fluoro-2-methylcyclohexa-1,3-diene
CID 68274748
2-Propan-2-yl-5-(trifluoromethoxy)cyclohexa-1,3-diene
CID 70831056
(3Z,5Z)-2-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]hepta-1,3,5-triene
CID 88214480
2-Methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene
CID 88986472
2-(fluoromethyl)-5-prop-1-enyl-3,6-dihydro-2H-pyran
CID 89306006
(3Z,5Z)-7-(1,1-difluoroethoxy)-4-ethylhepta-1,3,5-triene
CID 89381334
5-Fluoro-2-(propan-2-yloxymethyl)cyclohexa-1,3-diene
CID 89420002
6-(2-Fluoro-2-methylbut-3-enoxy)-3-propan-2-ylocta-1,2,4,6-tetraene
CID 91554669
2-Fluoro-6-methyl-5-propan-2-yloxycyclohexa-1,3-diene
CID 117712739
2-(1-Ethoxy-2,2,2-trifluoroethyl)cyclohexa-1,3-diene
CID 118900161
5-Fluoro-2-(1-methoxyethyl)cyclohexa-1,3-diene
CID 123170743

Frequently Asked Questions

What is the IUPAC name of (3Z,7Z,11E)-3,4,12-trifluoro-2-methyl-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)pentadeca-1,3,7,11-tetraene?
The IUPAC name of (3Z,7Z,11E)-3,4,12-trifluoro-2-methyl-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)pentadeca-1,3,7,11-tetraene (CID 143772840) is (3Z,7Z,11E)-3,4,12-trifluoro-2-methyl-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)pentadeca-1,3,7,11-tetraene.
What is the SMILES notation for (3Z,7Z,11E)-3,4,12-trifluoro-2-methyl-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)pentadeca-1,3,7,11-tetraene?
The canonical SMILES for (3Z,7Z,11E)-3,4,12-trifluoro-2-methyl-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)pentadeca-1,3,7,11-tetraene is C=C(/C=C\C(=C)C(=C)/C(F)=C(/F)C(=C)C)C(=C)/C=C(/F)C(=C)C(C)OCC(C)C.
What is the InChIKey of (3Z,7Z,11E)-3,4,12-trifluoro-2-methyl-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)pentadeca-1,3,7,11-tetraene?
The InChIKey is LELSYKBOUSJRPQ-DBKBYEBWSA-N. The full InChI is InChI=1S/C25H31F3O/c1-15(2)14-29-22(10)21(9)23(26)13-19(7)17(5)11-12-18(6)20(8)25(28)24(27)16(3)4/h11-13,15,22H,3,5-9,14H2,1-2,4,10H3/b12-11-,23-13+,25-24-.
What are the key properties of (3Z,7Z,11E)-3,4,12-trifluoro-2-methyl-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)pentadeca-1,3,7,11-tetraene?
(3Z,7Z,11E)-3,4,12-trifluoro-2-methyl-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)pentadeca-1,3,7,11-tetraene has a molecular weight of 404.52 g/mol, XLogP of 7.96, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,7Z,11E)-3,4,12-trifluoro-2-methyl-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)pentadeca-1,3,7,11-tetraene is sourced from PubChem (CID 143772840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).