1,1,1-trifluoro-6-methyl-4-(3-methylbuta-1,3-dien-2-yloxy)-2-(trifluoromethyl)heptan-2-ol

C14H20F6O2 — CID 170140135

IUPAC1,1,1-trifluoro-6-methyl-4-(3-methylbuta-1,3-dien-2-yloxy)-2-(trifluoromethyl)heptan-2-ol
SMILESC=C(C)C(=C)OC(CC(C)C)CC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H20F6O2/c1-8(2)6-11(22-10(5)9(3)4)7-12(21,13(15,16)17)14(18,19)20/h8,11,21H,3,5-7H2,1-2,4H3
InChIKeyLWBDWMSOWBZEBE-UHFFFAOYSA-N
MW334.30 g/mol
LogP4.75
Rot. Bonds7

About 1,1,1-trifluoro-6-methyl-4-(3-methylbuta-1,3-dien-2-yloxy)-2-(trifluoromethyl)heptan-2-ol

1,1,1-trifluoro-6-methyl-4-(3-methylbuta-1,3-dien-2-yloxy)-2-(trifluoromethyl)heptan-2-ol (PubChem CID 170140135) has the molecular formula C14H20F6O2 and a molecular weight of 334.30 g/mol. Its IUPAC name is 1,1,1-trifluoro-6-methyl-4-(3-methylbuta-1,3-dien-2-yloxy)-2-(trifluoromethyl)heptan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-6-methyl-4-(3-methylbuta-1,3-dien-2-yloxy)-2-(trifluoromethyl)heptan-2-ol
PubChem CID170140135
Molecular FormulaC14H20F6O2
Molecular Weight334.30 g/mol
Exact Mass334.14
IUPAC Name1,1,1-trifluoro-6-methyl-4-(3-methylbuta-1,3-dien-2-yloxy)-2-(trifluoromethyl)heptan-2-ol
SMILESC=C(C)C(=C)OC(CC(C)C)CC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H20F6O2/c1-8(2)6-11(22-10(5)9(3)4)7-12(21,13(15,16)17)14(18,19)20/h8,11,21H,3,5-7H2,1-2,4H3
InChIKeyLWBDWMSOWBZEBE-UHFFFAOYSA-N
XLogP4.75
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 54.75
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'}

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Related Compounds

[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2-(trifluoromethyl)prop-2-enoate
CID 118200746
[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2,2-dimethylpropanoate
CID 118517370
[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 139315383
[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2-tert-butyl-2,3,3-trimethylpentanoate
CID 134502370
[1,1,1-trifluoro-2-hydroxy-5,6-dimethyl-2-(trifluoromethyl)heptan-4-yl] 2-methylprop-2-enoate
CID 118200750
1,1,1,7,7,7-hexafluoro-4-(2-methylbutoxy)-2,6-bis(trifluoromethyl)heptane-2,6-diol
CID 59752417
bis(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 158930773
5,5,5-trifluoro-2-methyl-4-(trifluoromethyl)pentane-1,4-diol
CID 25179063
2-methylprop-2-enoyl (Z)-10,10,10-trifluoro-7,9-dihydroxy-2,5-dimethyl-9-(trifluoromethyl)dec-2-enoate
CID 166786576
2,2-difluoropropyl 4-methyl-2-(2-methylprop-2-enoyloxy)pentanoate
CID 89308639
[1,1,1-trifluoro-6-methyl-4-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)heptan-2-yl] 4-oxoadamantane-1-carboxylate
CID 121355189
4-ethyl-1,1,1-trifluoro-2-(trifluoromethyl)hexan-2-ol
CID 89360060

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-6-methyl-4-(3-methylbuta-1,3-dien-2-yloxy)-2-(trifluoromethyl)heptan-2-ol?
The IUPAC name of 1,1,1-trifluoro-6-methyl-4-(3-methylbuta-1,3-dien-2-yloxy)-2-(trifluoromethyl)heptan-2-ol (CID 170140135) is 1,1,1-trifluoro-6-methyl-4-(3-methylbuta-1,3-dien-2-yloxy)-2-(trifluoromethyl)heptan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-6-methyl-4-(3-methylbuta-1,3-dien-2-yloxy)-2-(trifluoromethyl)heptan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-6-methyl-4-(3-methylbuta-1,3-dien-2-yloxy)-2-(trifluoromethyl)heptan-2-ol is C=C(C)C(=C)OC(CC(C)C)CC(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-6-methyl-4-(3-methylbuta-1,3-dien-2-yloxy)-2-(trifluoromethyl)heptan-2-ol?
The InChIKey is LWBDWMSOWBZEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F6O2/c1-8(2)6-11(22-10(5)9(3)4)7-12(21,13(15,16)17)14(18,19)20/h8,11,21H,3,5-7H2,1-2,4H3.
What are the key properties of 1,1,1-trifluoro-6-methyl-4-(3-methylbuta-1,3-dien-2-yloxy)-2-(trifluoromethyl)heptan-2-ol?
1,1,1-trifluoro-6-methyl-4-(3-methylbuta-1,3-dien-2-yloxy)-2-(trifluoromethyl)heptan-2-ol has a molecular weight of 334.30 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-6-methyl-4-(3-methylbuta-1,3-dien-2-yloxy)-2-(trifluoromethyl)heptan-2-ol is sourced from PubChem (CID 170140135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).