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

C27H33F3O — CID 143772743

IUPAC(3Z,7Z,11E)-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxyoctadeca-1,3,7,11-tetraene
SMILESC=CCOC(=C)/C(F)=C(\F)C(=C)C(=C)/C=C\C(=C)C(=C)/C=C(\F)C(=C)C(C)CCCC
InChIInChI=1S/C27H33F3O/c1-10-12-13-19(4)22(7)25(28)17-21(6)18(3)14-15-20(5)23(8)26(29)27(30)24(9)31-16-11-2/h11,14-15,17,19H,2-3,5-10,12-13,16H2,1,4H3/b15-14-,25-17+,27-26-
InChIKeyHTBSEZHEHGEAAE-LNFXTZEQSA-N
MW430.55 g/mol
LogP8.87
Rot. Bonds15

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

(3Z,7Z,11E)-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxyoctadeca-1,3,7,11-tetraene (PubChem CID 143772743) has the molecular formula C27H33F3O and a molecular weight of 430.55 g/mol. Its IUPAC name is (3Z,7Z,11E)-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxyoctadeca-1,3,7,11-tetraene.

Molecular Properties

Compound Name(3Z,7Z,11E)-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxyoctadeca-1,3,7,11-tetraene
PubChem CID143772743
Molecular FormulaC27H33F3O
Molecular Weight430.55 g/mol
Exact Mass430.25
IUPAC Name(3Z,7Z,11E)-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxyoctadeca-1,3,7,11-tetraene
SMILESC=CCOC(=C)/C(F)=C(\F)C(=C)C(=C)/C=C\C(=C)C(=C)/C=C(\F)C(=C)C(C)CCCC
InChIInChI=1S/C27H33F3O/c1-10-12-13-19(4)22(7)25(28)17-21(6)18(3)14-15-20(5)23(8)26(29)27(30)24(9)31-16-11-2/h11,14-15,17,19H,2-3,5-10,12-13,16H2,1,4H3/b15-14-,25-17+,27-26-
InChIKeyHTBSEZHEHGEAAE-LNFXTZEQSA-N
XLogP8.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,7Z,11E)-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxyoctadeca-1,3,7,11-tetraene?
The IUPAC name of (3Z,7Z,11E)-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxyoctadeca-1,3,7,11-tetraene (CID 143772743) is (3Z,7Z,11E)-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxyoctadeca-1,3,7,11-tetraene.
What is the SMILES notation for (3Z,7Z,11E)-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxyoctadeca-1,3,7,11-tetraene?
The canonical SMILES for (3Z,7Z,11E)-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxyoctadeca-1,3,7,11-tetraene is C=CCOC(=C)/C(F)=C(\F)C(=C)C(=C)/C=C\C(=C)C(=C)/C=C(\F)C(=C)C(C)CCCC.
What is the InChIKey of (3Z,7Z,11E)-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxyoctadeca-1,3,7,11-tetraene?
The InChIKey is HTBSEZHEHGEAAE-LNFXTZEQSA-N. The full InChI is InChI=1S/C27H33F3O/c1-10-12-13-19(4)22(7)25(28)17-21(6)18(3)14-15-20(5)23(8)26(29)27(30)24(9)31-16-11-2/h11,14-15,17,19H,2-3,5-10,12-13,16H2,1,4H3/b15-14-,25-17+,27-26-.
What are the key properties of (3Z,7Z,11E)-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxyoctadeca-1,3,7,11-tetraene?
(3Z,7Z,11E)-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxyoctadeca-1,3,7,11-tetraene has a molecular weight of 430.55 g/mol, XLogP of 8.87, 15 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-14-methyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxyoctadeca-1,3,7,11-tetraene is sourced from PubChem (CID 143772743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).