(3Z,7Z,11Z)-3,4,11,12-tetrafluoro-2,14-dimethyl-5,6,9,10,13-pentamethylidene-17-propoxyoctadeca-1,3,7,11-tetraene

C28H36F4O — CID 143772704

IUPAC(3Z,7Z,11Z)-3,4,11,12-tetrafluoro-2,14-dimethyl-5,6,9,10,13-pentamethylidene-17-propoxyoctadeca-1,3,7,11-tetraene
SMILESC=C(/C=C\C(=C)C(=C)/C(F)=C(/F)C(=C)C(C)CCC(C)OCCC)C(=C)/C(F)=C(/F)C(=C)C
InChIInChI=1S/C28H36F4O/c1-11-16-33-21(7)15-14-20(6)24(10)28(32)27(31)23(9)19(5)13-12-18(4)22(8)26(30)25(29)17(2)3/h12-13,20-21H,2,4-5,8-11,14-16H2,1,3,6-7H3/b13-12-,26-25-,28-27-
InChIKeyWONZGBWCBRNEIP-OKHRYYSYSA-N
MW464.59 g/mol
LogP9.43
Rot. Bonds15

About (3Z,7Z,11Z)-3,4,11,12-tetrafluoro-2,14-dimethyl-5,6,9,10,13-pentamethylidene-17-propoxyoctadeca-1,3,7,11-tetraene

(3Z,7Z,11Z)-3,4,11,12-tetrafluoro-2,14-dimethyl-5,6,9,10,13-pentamethylidene-17-propoxyoctadeca-1,3,7,11-tetraene (PubChem CID 143772704) has the molecular formula C28H36F4O and a molecular weight of 464.59 g/mol. Its IUPAC name is (3Z,7Z,11Z)-3,4,11,12-tetrafluoro-2,14-dimethyl-5,6,9,10,13-pentamethylidene-17-propoxyoctadeca-1,3,7,11-tetraene.

Molecular Properties

Compound Name(3Z,7Z,11Z)-3,4,11,12-tetrafluoro-2,14-dimethyl-5,6,9,10,13-pentamethylidene-17-propoxyoctadeca-1,3,7,11-tetraene
PubChem CID143772704
Molecular FormulaC28H36F4O
Molecular Weight464.59 g/mol
Exact Mass464.27
IUPAC Name(3Z,7Z,11Z)-3,4,11,12-tetrafluoro-2,14-dimethyl-5,6,9,10,13-pentamethylidene-17-propoxyoctadeca-1,3,7,11-tetraene
SMILESC=C(/C=C\C(=C)C(=C)/C(F)=C(/F)C(=C)C(C)CCC(C)OCCC)C(=C)/C(F)=C(/F)C(=C)C
InChIInChI=1S/C28H36F4O/c1-11-16-33-21(7)15-14-20(6)24(10)28(32)27(31)23(9)19(5)13-12-18(4)22(8)26(30)25(29)17(2)3/h12-13,20-21H,2,4-5,8-11,14-16H2,1,3,6-7H3/b13-12-,26-25-,28-27-
InChIKeyWONZGBWCBRNEIP-OKHRYYSYSA-N
XLogP9.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.59
LogP ≤ 59.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(18,18-Difluoro-3,7,12-trimethyl-octadeca-3,7,11,15,17-pentaenyl)-2,2-dimethyl-oxirane
CID 44336688
3-[16-(2,2-Difluoro-vinyl)-3,7,12,20-tetramethyl-henicosa-3,7,11,15-tetraenyl]-2,2-dimethyl-oxirane
CID 44336703
1-Fluoro-3-(2-methyl-4-octoxybutyl)cyclohexa-1,3-diene
CID 23035035
1-[1-(2-Ethylpentoxy)ethyl]-5-fluoro-4-(fluoromethyl)cyclohexa-1,3-diene
CID 70950800
5-ethoxy-1,3-difluoro-2-[3-[4-[(Z,2S)-2-methyl-3-methylidenehept-4-enyl]cyclohexa-1,3-dien-1-yl]butan-2-yl]cyclohexene
CID 89277386
(4S,5S,7Z)-5-ethyl-3,4-difluoro-2-methoxy-6,10,13-trimethyl-9-methylidenetetradeca-1,7-diene
CID 138534856
(3E)-4-fluoro-13-methoxy-6,9,10-trimethyl-5-methylidenetetradeca-1,3-diene
CID 142283024
(8Z,12Z,16E)-8,9,16-trifluoro-19-methyl-7,10,11,14,15,18-hexamethylidene-20-propan-2-yloxyicosa-1,8,12,16-tetraene
CID 143772490
(2E,7Z,11Z,15Z)-7,8,15,16-tetrafluoro-18-methyl-6,9,10,13,14,17-hexamethylidene-19-propan-2-yloxynonadeca-2,7,11,15-tetraene
CID 143772499
(2Z,8Z,12Z,16Z)-8,9,16,17-tetrafluoro-19-methyl-7,10,11,14,15,18-hexamethylidene-20-propan-2-yloxyicosa-2,8,12,16-tetraene
CID 143772509
(8Z,12Z,16Z)-8,9,16,17-tetrafluoro-19-methyl-7,10,11,14,15,18-hexamethylidene-20-propan-2-yloxyicosa-1,8,12,16-tetraene
CID 143772650
(7Z,11Z,15E)-7,8,15-trifluoro-18-methyl-6,9,10,13,14,17-hexamethylidene-19-propan-2-yloxynonadeca-1,7,11,15-tetraene
CID 143772808

Frequently Asked Questions

What is the IUPAC name of (3Z,7Z,11Z)-3,4,11,12-tetrafluoro-2,14-dimethyl-5,6,9,10,13-pentamethylidene-17-propoxyoctadeca-1,3,7,11-tetraene?
The IUPAC name of (3Z,7Z,11Z)-3,4,11,12-tetrafluoro-2,14-dimethyl-5,6,9,10,13-pentamethylidene-17-propoxyoctadeca-1,3,7,11-tetraene (CID 143772704) is (3Z,7Z,11Z)-3,4,11,12-tetrafluoro-2,14-dimethyl-5,6,9,10,13-pentamethylidene-17-propoxyoctadeca-1,3,7,11-tetraene.
What is the SMILES notation for (3Z,7Z,11Z)-3,4,11,12-tetrafluoro-2,14-dimethyl-5,6,9,10,13-pentamethylidene-17-propoxyoctadeca-1,3,7,11-tetraene?
The canonical SMILES for (3Z,7Z,11Z)-3,4,11,12-tetrafluoro-2,14-dimethyl-5,6,9,10,13-pentamethylidene-17-propoxyoctadeca-1,3,7,11-tetraene is C=C(/C=C\C(=C)C(=C)/C(F)=C(/F)C(=C)C(C)CCC(C)OCCC)C(=C)/C(F)=C(/F)C(=C)C.
What is the InChIKey of (3Z,7Z,11Z)-3,4,11,12-tetrafluoro-2,14-dimethyl-5,6,9,10,13-pentamethylidene-17-propoxyoctadeca-1,3,7,11-tetraene?
The InChIKey is WONZGBWCBRNEIP-OKHRYYSYSA-N. The full InChI is InChI=1S/C28H36F4O/c1-11-16-33-21(7)15-14-20(6)24(10)28(32)27(31)23(9)19(5)13-12-18(4)22(8)26(30)25(29)17(2)3/h12-13,20-21H,2,4-5,8-11,14-16H2,1,3,6-7H3/b13-12-,26-25-,28-27-.
What are the key properties of (3Z,7Z,11Z)-3,4,11,12-tetrafluoro-2,14-dimethyl-5,6,9,10,13-pentamethylidene-17-propoxyoctadeca-1,3,7,11-tetraene?
(3Z,7Z,11Z)-3,4,11,12-tetrafluoro-2,14-dimethyl-5,6,9,10,13-pentamethylidene-17-propoxyoctadeca-1,3,7,11-tetraene has a molecular weight of 464.59 g/mol, XLogP of 9.43, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,7Z,11Z)-3,4,11,12-tetrafluoro-2,14-dimethyl-5,6,9,10,13-pentamethylidene-17-propoxyoctadeca-1,3,7,11-tetraene is sourced from PubChem (CID 143772704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).