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

C27H35F3O2 — CID 143772649

IUPAC(3Z,7Z,11E)-3,4,12-trifluoro-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)-2-propoxypentadeca-1,3,7,11-tetraene
SMILESC=C(/C=C/C(=C)C(=C)/C(F)=C(\F)C(=C)OCCC)C(=C)/C=C(/F)C(=C)C(C)OCC(C)C
InChIInChI=1S/C27H35F3O2/c1-11-14-31-24(10)27(30)26(29)21(7)19(5)13-12-18(4)20(6)15-25(28)22(8)23(9)32-16-17(2)3/h12-13,15,17,23H,4-8,10-11,14,16H2,1-3,9H3/b13-12-,25-15+,27-26-
InChIKeyBJTUDPDLIKEFHD-HSQZYXTNSA-N
MW448.57 g/mol
LogP8.33
Rot. Bonds15

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

(3Z,7Z,11E)-3,4,12-trifluoro-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)-2-propoxypentadeca-1,3,7,11-tetraene (PubChem CID 143772649) has the molecular formula C27H35F3O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is (3Z,7Z,11E)-3,4,12-trifluoro-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)-2-propoxypentadeca-1,3,7,11-tetraene.

Molecular Properties

Compound Name(3Z,7Z,11E)-3,4,12-trifluoro-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)-2-propoxypentadeca-1,3,7,11-tetraene
PubChem CID143772649
Molecular FormulaC27H35F3O2
Molecular Weight448.57 g/mol
Exact Mass448.26
IUPAC Name(3Z,7Z,11E)-3,4,12-trifluoro-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)-2-propoxypentadeca-1,3,7,11-tetraene
SMILESC=C(/C=C/C(=C)C(=C)/C(F)=C(\F)C(=C)OCCC)C(=C)/C=C(/F)C(=C)C(C)OCC(C)C
InChIInChI=1S/C27H35F3O2/c1-11-14-31-24(10)27(30)26(29)21(7)19(5)13-12-18(4)20(6)15-25(28)22(8)23(9)32-16-17(2)3/h12-13,15,17,23H,4-8,10-11,14,16H2,1-3,9H3/b13-12-,25-15+,27-26-
InChIKeyBJTUDPDLIKEFHD-HSQZYXTNSA-N
XLogP8.33
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.57
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-[(1E)-1-fluoro-3-[(2Z,4Z)-1,1,3-trifluoro-2,5-dimethylhepta-2,4,6-trienoxy]buta-1,3-dienyl]-2-(trifluoromethyl)-3,6-dihydro-2H-pyran
CID 89259538
6-(2-Fluoro-2-methylbut-3-enoxy)-3-propan-2-ylocta-1,2,4,6-tetraene
CID 91554669
(3Z)-3,4-difluoro-2-methoxy-5-methylidene-6-(2-methylidenebutoxy)hepta-1,3-diene
CID 122479835
4-Ethenyl-3-ethylidene-2-(1-fluoroethoxy)hexa-1,4-diene
CID 123931875
(3Z,5Z)-4-ethyl-2-(2-fluoro-2-methylbutoxy)-3-prop-1-en-2-ylhepta-1,3,5-triene
CID 126711027
(3Z,5E)-5-ethyl-2-fluoro-7-propan-2-yloxyhepta-1,3,5-triene
CID 130371096
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(3Z,5Z)-4-[(2Z)-2-(1-propoxyethenyl)hexa-2,5-dienoxy]-3-(trifluoromethyl)hepta-1,3,5-triene
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2-[[(2E,4Z)-4-cyclopropyloxyhexa-2,4-dienoxy]methyl]-3-fluorocyclohexa-1,3-diene
CID 138714897
2-[(1Z,3Z)-2-methylhepta-1,3-dienoxy]-5-(trifluoromethoxy)cyclohexa-1,3-diene
CID 141875177
3-[[(3E,5E)-4,6-difluoro-5-methylocta-3,5-dien-2-yl]oxy-difluoromethyl]-2,4-difluoro-7-methylcyclohepta-1,3,5-triene
CID 143238963
(Z)-4-methoxypent-2-ene;(E)-4-methylpent-2-ene;(3Z,5E)-8,8,8-trifluoro-6-methylocta-1,3,5-triene
CID 143367930

Frequently Asked Questions

What is the IUPAC name of (3Z,7Z,11E)-3,4,12-trifluoro-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)-2-propoxypentadeca-1,3,7,11-tetraene?
The IUPAC name of (3Z,7Z,11E)-3,4,12-trifluoro-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)-2-propoxypentadeca-1,3,7,11-tetraene (CID 143772649) is (3Z,7Z,11E)-3,4,12-trifluoro-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)-2-propoxypentadeca-1,3,7,11-tetraene.
What is the SMILES notation for (3Z,7Z,11E)-3,4,12-trifluoro-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)-2-propoxypentadeca-1,3,7,11-tetraene?
The canonical SMILES for (3Z,7Z,11E)-3,4,12-trifluoro-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)-2-propoxypentadeca-1,3,7,11-tetraene is C=C(/C=C/C(=C)C(=C)/C(F)=C(\F)C(=C)OCCC)C(=C)/C=C(/F)C(=C)C(C)OCC(C)C.
What is the InChIKey of (3Z,7Z,11E)-3,4,12-trifluoro-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)-2-propoxypentadeca-1,3,7,11-tetraene?
The InChIKey is BJTUDPDLIKEFHD-HSQZYXTNSA-N. The full InChI is InChI=1S/C27H35F3O2/c1-11-14-31-24(10)27(30)26(29)21(7)19(5)13-12-18(4)20(6)15-25(28)22(8)23(9)32-16-17(2)3/h12-13,15,17,23H,4-8,10-11,14,16H2,1-3,9H3/b13-12-,25-15+,27-26-.
What are the key properties of (3Z,7Z,11E)-3,4,12-trifluoro-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)-2-propoxypentadeca-1,3,7,11-tetraene?
(3Z,7Z,11E)-3,4,12-trifluoro-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)-2-propoxypentadeca-1,3,7,11-tetraene has a molecular weight of 448.57 g/mol, XLogP of 8.33, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,7Z,11E)-3,4,12-trifluoro-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)-2-propoxypentadeca-1,3,7,11-tetraene is sourced from PubChem (CID 143772649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).