(4E,7E,11Z,15Z)-8,15,16-trifluoro-5-methyl-6,9,10,13,14-pentamethylidene-17-pent-4-enoxyoctadeca-4,7,11,15,17-pentaen-2-ol

C29H35F3O2 — CID 143772461

IUPAC(4E,7E,11Z,15Z)-8,15,16-trifluoro-5-methyl-6,9,10,13,14-pentamethylidene-17-pent-4-enoxyoctadeca-4,7,11,15,17-pentaen-2-ol
SMILESC=CCCCOC(=C)/C(F)=C(/F)C(=C)C(=C)/C=C\C(=C)C(=C)/C(F)=C/C(=C)/C(C)=C/CC(C)O
InChIInChI=1S/C29H35F3O2/c1-10-11-12-17-34-26(9)29(32)28(31)25(8)21(4)14-13-20(3)24(7)27(30)18-22(5)19(2)15-16-23(6)33/h10,13-15,18,23,33H,1,3-5,7-9,11-12,16-17H2,2,6H3/b14-13-,19-15+,27-18+,29-28-
InChIKeyXDCMZBCKRDWXPZ-FLHVCHEKSA-N
MW472.59 g/mol
LogP8.54
Rot. Bonds16

About (4E,7E,11Z,15Z)-8,15,16-trifluoro-5-methyl-6,9,10,13,14-pentamethylidene-17-pent-4-enoxyoctadeca-4,7,11,15,17-pentaen-2-ol

(4E,7E,11Z,15Z)-8,15,16-trifluoro-5-methyl-6,9,10,13,14-pentamethylidene-17-pent-4-enoxyoctadeca-4,7,11,15,17-pentaen-2-ol (PubChem CID 143772461) has the molecular formula C29H35F3O2 and a molecular weight of 472.59 g/mol. Its IUPAC name is (4E,7E,11Z,15Z)-8,15,16-trifluoro-5-methyl-6,9,10,13,14-pentamethylidene-17-pent-4-enoxyoctadeca-4,7,11,15,17-pentaen-2-ol.

Molecular Properties

Compound Name(4E,7E,11Z,15Z)-8,15,16-trifluoro-5-methyl-6,9,10,13,14-pentamethylidene-17-pent-4-enoxyoctadeca-4,7,11,15,17-pentaen-2-ol
PubChem CID143772461
Molecular FormulaC29H35F3O2
Molecular Weight472.59 g/mol
Exact Mass472.26
IUPAC Name(4E,7E,11Z,15Z)-8,15,16-trifluoro-5-methyl-6,9,10,13,14-pentamethylidene-17-pent-4-enoxyoctadeca-4,7,11,15,17-pentaen-2-ol
SMILESC=CCCCOC(=C)/C(F)=C(/F)C(=C)C(=C)/C=C\C(=C)C(=C)/C(F)=C/C(=C)/C(C)=C/CC(C)O
InChIInChI=1S/C29H35F3O2/c1-10-11-12-17-34-26(9)29(32)28(31)25(8)21(4)14-13-20(3)24(7)27(30)18-22(5)19(2)15-16-23(6)33/h10,13-15,18,23,33H,1,3-5,7-9,11-12,16-17H2,2,6H3/b14-13-,19-15+,27-18+,29-28-
InChIKeyXDCMZBCKRDWXPZ-FLHVCHEKSA-N
XLogP8.54
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 58.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

Analyze (4E,7E,11Z,15Z)-8,15,16-trifluoro-5-methyl-6,9,10,13,14-pentamethylidene-17-pent-4-enoxyoctadeca-4,7,11,15,17-pentaen-2-ol with MolForge

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Related Compounds

(Z,2E)-5-(2,2-difluoropropoxy)-2-ethylidenehex-3-en-1-ol
CID 89416552
6-(2-Fluoro-2-methylbutoxy)-3-methylocta-3,5,7-trien-2-ol
CID 90947577
(2R,3Z)-3-[(E)-2-fluoroprop-1-enyl]-4-methoxy-2-(2-methoxyethoxy)hexa-3,5-dien-1-ol
CID 129160832
(E)-2-prop-1-en-2-yl-5-(2,2,2-trifluoroethoxy)hex-2-en-1-ol
CID 134592586
(5E,7Z,9E)-7,8-difluoro-9-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methoxy]undeca-5,7,9-trien-1-ol
CID 137487712
(3Z,7Z)-9-ethoxy-3,7,8-trifluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-4-ol
CID 142512819
(3Z,7Z,11E)-3,4,11-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-15-propan-2-yloxy-2-propoxypentadeca-1,3,7,11-tetraene
CID 143772363
(3Z,7Z,11E)-3,4,12-trifluoro-14-(2-methylbut-3-enoxy)-5,6,9,10,13-pentamethylidene-2-prop-2-enoxypentadeca-1,3,7,11-tetraene
CID 143772375
(3Z,7Z,11E)-3,4,12-trifluoro-2-methoxy-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)pentadeca-1,3,7,11-tetraene
CID 143772381
(3Z,7Z,11E,14E)-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-2-[(Z)-prop-1-enoxy]-17-propoxyoctadeca-1,3,7,11,14-pentaene
CID 143772399
(3Z,7Z,11Z)-2-but-3-enoxy-3,4,11,12-tetrafluoro-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)pentadeca-1,3,7,11-tetraene
CID 143772427
(3Z,7Z,11E,14E)-3,4,11-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-2-[(Z)-prop-1-enoxy]-17-propoxyoctadeca-1,3,7,11,14-pentaene
CID 143772466

Frequently Asked Questions

What is the IUPAC name of (4E,7E,11Z,15Z)-8,15,16-trifluoro-5-methyl-6,9,10,13,14-pentamethylidene-17-pent-4-enoxyoctadeca-4,7,11,15,17-pentaen-2-ol?
The IUPAC name of (4E,7E,11Z,15Z)-8,15,16-trifluoro-5-methyl-6,9,10,13,14-pentamethylidene-17-pent-4-enoxyoctadeca-4,7,11,15,17-pentaen-2-ol (CID 143772461) is (4E,7E,11Z,15Z)-8,15,16-trifluoro-5-methyl-6,9,10,13,14-pentamethylidene-17-pent-4-enoxyoctadeca-4,7,11,15,17-pentaen-2-ol.
What is the SMILES notation for (4E,7E,11Z,15Z)-8,15,16-trifluoro-5-methyl-6,9,10,13,14-pentamethylidene-17-pent-4-enoxyoctadeca-4,7,11,15,17-pentaen-2-ol?
The canonical SMILES for (4E,7E,11Z,15Z)-8,15,16-trifluoro-5-methyl-6,9,10,13,14-pentamethylidene-17-pent-4-enoxyoctadeca-4,7,11,15,17-pentaen-2-ol is C=CCCCOC(=C)/C(F)=C(/F)C(=C)C(=C)/C=C\C(=C)C(=C)/C(F)=C/C(=C)/C(C)=C/CC(C)O.
What is the InChIKey of (4E,7E,11Z,15Z)-8,15,16-trifluoro-5-methyl-6,9,10,13,14-pentamethylidene-17-pent-4-enoxyoctadeca-4,7,11,15,17-pentaen-2-ol?
The InChIKey is XDCMZBCKRDWXPZ-FLHVCHEKSA-N. The full InChI is InChI=1S/C29H35F3O2/c1-10-11-12-17-34-26(9)29(32)28(31)25(8)21(4)14-13-20(3)24(7)27(30)18-22(5)19(2)15-16-23(6)33/h10,13-15,18,23,33H,1,3-5,7-9,11-12,16-17H2,2,6H3/b14-13-,19-15+,27-18+,29-28-.
What are the key properties of (4E,7E,11Z,15Z)-8,15,16-trifluoro-5-methyl-6,9,10,13,14-pentamethylidene-17-pent-4-enoxyoctadeca-4,7,11,15,17-pentaen-2-ol?
(4E,7E,11Z,15Z)-8,15,16-trifluoro-5-methyl-6,9,10,13,14-pentamethylidene-17-pent-4-enoxyoctadeca-4,7,11,15,17-pentaen-2-ol has a molecular weight of 472.59 g/mol, XLogP of 8.54, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,7E,11Z,15Z)-8,15,16-trifluoro-5-methyl-6,9,10,13,14-pentamethylidene-17-pent-4-enoxyoctadeca-4,7,11,15,17-pentaen-2-ol is sourced from PubChem (CID 143772461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).