(3Z,7Z,11E,14E)-2-butoxy-3,4,11-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11,14-pentaene

C29H37F3O — CID 143772468

IUPAC(3Z,7Z,11E,14E)-2-butoxy-3,4,11-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11,14-pentaene
SMILESC=C(/C=C\C(=C)C(=C)/C(F)=C(/F)C(=C)OCCCC)C(=C)/C(F)=C/C(=C)/C(C)=C/CC(C)C
InChIInChI=1S/C29H37F3O/c1-11-12-17-33-26(10)29(32)28(31)25(9)22(6)16-15-21(5)24(8)27(30)18-23(7)20(4)14-13-19(2)3/h14-16,18-19H,5-13,17H2,1-4H3/b16-15-,20-14+,27-18+,29-28-
InChIKeyWRTYMSPSRIELIU-NXHMSKHHSA-N
MW458.61 g/mol
LogP9.65
Rot. Bonds15

About (3Z,7Z,11E,14E)-2-butoxy-3,4,11-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11,14-pentaene

(3Z,7Z,11E,14E)-2-butoxy-3,4,11-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11,14-pentaene (PubChem CID 143772468) has the molecular formula C29H37F3O and a molecular weight of 458.61 g/mol. Its IUPAC name is (3Z,7Z,11E,14E)-2-butoxy-3,4,11-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11,14-pentaene.

Molecular Properties

Compound Name(3Z,7Z,11E,14E)-2-butoxy-3,4,11-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11,14-pentaene
PubChem CID143772468
Molecular FormulaC29H37F3O
Molecular Weight458.61 g/mol
Exact Mass458.28
IUPAC Name(3Z,7Z,11E,14E)-2-butoxy-3,4,11-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11,14-pentaene
SMILESC=C(/C=C\C(=C)C(=C)/C(F)=C(/F)C(=C)OCCCC)C(=C)/C(F)=C/C(=C)/C(C)=C/CC(C)C
InChIInChI=1S/C29H37F3O/c1-11-12-17-33-26(10)29(32)28(31)25(9)22(6)16-15-21(5)24(8)27(30)18-23(7)20(4)14-13-19(2)3/h14-16,18-19H,5-13,17H2,1-4H3/b16-15-,20-14+,27-18+,29-28-
InChIKeyWRTYMSPSRIELIU-NXHMSKHHSA-N
XLogP9.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.61
LogP ≤ 59.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3Z,7Z,11E,14E)-2-butoxy-3,4,11-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11,14-pentaene with MolForge

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Related Compounds

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CID 88998018
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CID 89119646
(2Z,4E,6E)-5-(1-fluoro-2-methylpropoxy)-9-methyldeca-2,4,6-triene
CID 89312914
3-(2,2-Difluorobutoxy)-7-methyl-6-methylideneocta-2,4-diene
CID 91231528
6-(2-Fluoro-2-methylbut-3-enoxy)-3-propan-2-ylocta-1,2,4,6-tetraene
CID 91554669
5-[6-Fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxy-6-methyl-2-propan-2-ylcyclohexa-1,3-diene
CID 123900538
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
(2E,4Z)-3-fluoro-1-methoxy-7-methyl-6-methylideneocta-2,4-diene
CID 129196380
1-[(3Z,5E)-5-ethoxy-3,4-difluorohepta-1,3,5-trien-2-yl]-4-propylcyclohepta-1,3,5-triene
CID 132036622
7-[(3Z,5E)-5-ethoxy-3,4-difluorohepta-1,3,5-trien-2-yl]-3-propylcyclohepta-1,3,5-triene
CID 134375165
5-Fluoro-2-(2-methylbutoxymethyl)cyclohexa-1,3-diene
CID 138484399

Frequently Asked Questions

What is the IUPAC name of (3Z,7Z,11E,14E)-2-butoxy-3,4,11-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11,14-pentaene?
The IUPAC name of (3Z,7Z,11E,14E)-2-butoxy-3,4,11-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11,14-pentaene (CID 143772468) is (3Z,7Z,11E,14E)-2-butoxy-3,4,11-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11,14-pentaene.
What is the SMILES notation for (3Z,7Z,11E,14E)-2-butoxy-3,4,11-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11,14-pentaene?
The canonical SMILES for (3Z,7Z,11E,14E)-2-butoxy-3,4,11-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11,14-pentaene is C=C(/C=C\C(=C)C(=C)/C(F)=C(/F)C(=C)OCCCC)C(=C)/C(F)=C/C(=C)/C(C)=C/CC(C)C.
What is the InChIKey of (3Z,7Z,11E,14E)-2-butoxy-3,4,11-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11,14-pentaene?
The InChIKey is WRTYMSPSRIELIU-NXHMSKHHSA-N. The full InChI is InChI=1S/C29H37F3O/c1-11-12-17-33-26(10)29(32)28(31)25(9)22(6)16-15-21(5)24(8)27(30)18-23(7)20(4)14-13-19(2)3/h14-16,18-19H,5-13,17H2,1-4H3/b16-15-,20-14+,27-18+,29-28-.
What are the key properties of (3Z,7Z,11E,14E)-2-butoxy-3,4,11-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11,14-pentaene?
(3Z,7Z,11E,14E)-2-butoxy-3,4,11-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11,14-pentaene has a molecular weight of 458.61 g/mol, XLogP of 9.65, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,7Z,11E,14E)-2-butoxy-3,4,11-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11,14-pentaene is sourced from PubChem (CID 143772468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).