(3Z,4E,6E)-3-ethylidene-2-methyl-6-(3-methylbutoxy)-4-(trifluoromethyl)octa-4,6-dien-1-ol

C17H27F3O2 — CID 170050757

IUPAC(3Z,4E,6E)-3-ethylidene-2-methyl-6-(3-methylbutoxy)-4-(trifluoromethyl)octa-4,6-dien-1-ol
SMILESC/C=C(C(=C/C(=C\C)OCCC(C)C)\C(F)(F)F)/C(C)CO
InChIInChI=1S/C17H27F3O2/c1-6-14(22-9-8-12(3)4)10-16(17(18,19)20)15(7-2)13(5)11-21/h6-7,10,12-13,21H,8-9,11H2,1-5H3/b14-6+,15-7-,16-10+
InChIKeyTWODGIMJFOIBCV-QYSOFMCVSA-N
MW320.40 g/mol
LogP5.02
Rot. Bonds8

About (3Z,4E,6E)-3-ethylidene-2-methyl-6-(3-methylbutoxy)-4-(trifluoromethyl)octa-4,6-dien-1-ol

(3Z,4E,6E)-3-ethylidene-2-methyl-6-(3-methylbutoxy)-4-(trifluoromethyl)octa-4,6-dien-1-ol (PubChem CID 170050757) has the molecular formula C17H27F3O2 and a molecular weight of 320.40 g/mol. Its IUPAC name is (3Z,4E,6E)-3-ethylidene-2-methyl-6-(3-methylbutoxy)-4-(trifluoromethyl)octa-4,6-dien-1-ol.

Molecular Properties

Compound Name(3Z,4E,6E)-3-ethylidene-2-methyl-6-(3-methylbutoxy)-4-(trifluoromethyl)octa-4,6-dien-1-ol
PubChem CID170050757
Molecular FormulaC17H27F3O2
Molecular Weight320.40 g/mol
Exact Mass320.20
IUPAC Name(3Z,4E,6E)-3-ethylidene-2-methyl-6-(3-methylbutoxy)-4-(trifluoromethyl)octa-4,6-dien-1-ol
SMILESC/C=C(C(=C/C(=C\C)OCCC(C)C)\C(F)(F)F)/C(C)CO
InChIInChI=1S/C17H27F3O2/c1-6-14(22-9-8-12(3)4)10-16(17(18,19)20)15(7-2)13(5)11-21/h6-7,10,12-13,21H,8-9,11H2,1-5H3/b14-6+,15-7-,16-10+
InChIKeyTWODGIMJFOIBCV-QYSOFMCVSA-N
XLogP5.02
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.40
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3Z,4E,6E)-3-ethylidene-2-methyl-6-(3-methylbutoxy)-4-(trifluoromethyl)octa-4,6-dien-1-ol with MolForge

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Related Compounds

6-Tert-butyl-3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxycyclohexa-2,4-dien-1-ol
CID 57709455
6-Ethyl-3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxycyclohexa-2,4-dien-1-ol
CID 68381664
3,3-difluoro-5-(4-methylpent-2-en-3-yl)-4-prop-1-en-2-yl-2H-furan
CID 91266850
1-[5-(2,2-Difluoropentoxy)-2-methylcyclohepta-3,5-dien-1-yl]ethanol
CID 91431007
(Z)-5-(difluoromethyl)-2-fluoro-6-[(3E)-4-fluoropenta-1,3-dien-2-yl]oxy-4-methylidenehept-5-en-3-ol
CID 122544412
(6Z,8E)-8-ethoxy-6,7-difluoro-4-methyl-5-methylideneundeca-6,8-dien-1-ol
CID 134447520
(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
(7E,11Z,15Z)-17-but-3-enoxy-7,15,16-trifluoro-5-methyl-6,9,10,13,14-pentamethylideneoctadeca-7,11,15,17-tetraen-2-ol
CID 143773029
(3E,8E)-2-ethoxy-6-ethyl-5-methyl-9-(trifluoromethyl)undeca-1,3,8-triene-4,5-diol
CID 169697025
1-[(4Z,6E,8E)-8-(3-methylbutoxy)-6-(trifluoromethyl)deca-4,6,8-trien-5-yl]cyclopropan-1-ol
CID 170050774
2-[5-[[5-(Trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methoxy]cyclohepta-1,4,6-trien-1-yl]ethanol
CID 170147130
1,1,1-trifluoro-4-methylidene-2-[[(3Z,5Z)-3-methylocta-1,3,5-trien-2-yl]oxymethyl]hex-5-en-2-ol
CID 143372262

Frequently Asked Questions

What is the IUPAC name of (3Z,4E,6E)-3-ethylidene-2-methyl-6-(3-methylbutoxy)-4-(trifluoromethyl)octa-4,6-dien-1-ol?
The IUPAC name of (3Z,4E,6E)-3-ethylidene-2-methyl-6-(3-methylbutoxy)-4-(trifluoromethyl)octa-4,6-dien-1-ol (CID 170050757) is (3Z,4E,6E)-3-ethylidene-2-methyl-6-(3-methylbutoxy)-4-(trifluoromethyl)octa-4,6-dien-1-ol.
What is the SMILES notation for (3Z,4E,6E)-3-ethylidene-2-methyl-6-(3-methylbutoxy)-4-(trifluoromethyl)octa-4,6-dien-1-ol?
The canonical SMILES for (3Z,4E,6E)-3-ethylidene-2-methyl-6-(3-methylbutoxy)-4-(trifluoromethyl)octa-4,6-dien-1-ol is C/C=C(C(=C/C(=C\C)OCCC(C)C)\C(F)(F)F)/C(C)CO.
What is the InChIKey of (3Z,4E,6E)-3-ethylidene-2-methyl-6-(3-methylbutoxy)-4-(trifluoromethyl)octa-4,6-dien-1-ol?
The InChIKey is TWODGIMJFOIBCV-QYSOFMCVSA-N. The full InChI is InChI=1S/C17H27F3O2/c1-6-14(22-9-8-12(3)4)10-16(17(18,19)20)15(7-2)13(5)11-21/h6-7,10,12-13,21H,8-9,11H2,1-5H3/b14-6+,15-7-,16-10+.
What are the key properties of (3Z,4E,6E)-3-ethylidene-2-methyl-6-(3-methylbutoxy)-4-(trifluoromethyl)octa-4,6-dien-1-ol?
(3Z,4E,6E)-3-ethylidene-2-methyl-6-(3-methylbutoxy)-4-(trifluoromethyl)octa-4,6-dien-1-ol has a molecular weight of 320.40 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,4E,6E)-3-ethylidene-2-methyl-6-(3-methylbutoxy)-4-(trifluoromethyl)octa-4,6-dien-1-ol is sourced from PubChem (CID 170050757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).