6-methyl-1-(2,2,2-trifluoroethoxy)hept-6-en-3-ol

C10H17F3O2 — CID 103147615

IUPAC6-methyl-1-(2,2,2-trifluoroethoxy)hept-6-en-3-ol
SMILESC=C(C)CCC(O)CCOCC(F)(F)F
InChIInChI=1S/C10H17F3O2/c1-8(2)3-4-9(14)5-6-15-7-10(11,12)13/h9,14H,1,3-7H2,2H3
InChIKeyKPFMVMBUNQORGP-UHFFFAOYSA-N
MW226.24 g/mol
LogP2.67
Rot. Bonds7

About 6-methyl-1-(2,2,2-trifluoroethoxy)hept-6-en-3-ol

6-methyl-1-(2,2,2-trifluoroethoxy)hept-6-en-3-ol (PubChem CID 103147615) has the molecular formula C10H17F3O2 and a molecular weight of 226.24 g/mol. Its IUPAC name is 6-methyl-1-(2,2,2-trifluoroethoxy)hept-6-en-3-ol.

Molecular Properties

Compound Name6-methyl-1-(2,2,2-trifluoroethoxy)hept-6-en-3-ol
PubChem CID103147615
Molecular FormulaC10H17F3O2
Molecular Weight226.24 g/mol
Exact Mass226.12
IUPAC Name6-methyl-1-(2,2,2-trifluoroethoxy)hept-6-en-3-ol
SMILESC=C(C)CCC(O)CCOCC(F)(F)F
InChIInChI=1S/C10H17F3O2/c1-8(2)3-4-9(14)5-6-15-7-10(11,12)13/h9,14H,1,3-7H2,2H3
InChIKeyKPFMVMBUNQORGP-UHFFFAOYSA-N
XLogP2.67
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-(2,2,2-trifluoroethoxy)hept-6-en-3-ol?
The IUPAC name of 6-methyl-1-(2,2,2-trifluoroethoxy)hept-6-en-3-ol (CID 103147615) is 6-methyl-1-(2,2,2-trifluoroethoxy)hept-6-en-3-ol.
What is the SMILES notation for 6-methyl-1-(2,2,2-trifluoroethoxy)hept-6-en-3-ol?
The canonical SMILES for 6-methyl-1-(2,2,2-trifluoroethoxy)hept-6-en-3-ol is C=C(C)CCC(O)CCOCC(F)(F)F.
What is the InChIKey of 6-methyl-1-(2,2,2-trifluoroethoxy)hept-6-en-3-ol?
The InChIKey is KPFMVMBUNQORGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3O2/c1-8(2)3-4-9(14)5-6-15-7-10(11,12)13/h9,14H,1,3-7H2,2H3.
What are the key properties of 6-methyl-1-(2,2,2-trifluoroethoxy)hept-6-en-3-ol?
6-methyl-1-(2,2,2-trifluoroethoxy)hept-6-en-3-ol has a molecular weight of 226.24 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-(2,2,2-trifluoroethoxy)hept-6-en-3-ol is sourced from PubChem (CID 103147615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).