(6-methylcyclohex-3-en-1-yl)methyl 2-(2,2,2-trifluoroethoxy)acetate

C12H17F3O3 — CID 78885278

IUPAC(6-methylcyclohex-3-en-1-yl)methyl 2-(2,2,2-trifluoroethoxy)acetate
SMILESCC1CC=CCC1COC(=O)COCC(F)(F)F
InChIInChI=1S/C12H17F3O3/c1-9-4-2-3-5-10(9)6-18-11(16)7-17-8-12(13,14)15/h2-3,9-10H,4-8H2,1H3
InChIKeyGZVGVNLXCGCPGG-UHFFFAOYSA-N
MW266.26 g/mol
LogP2.71
Rot. Bonds5

About (6-methylcyclohex-3-en-1-yl)methyl 2-(2,2,2-trifluoroethoxy)acetate

(6-methylcyclohex-3-en-1-yl)methyl 2-(2,2,2-trifluoroethoxy)acetate (PubChem CID 78885278) has the molecular formula C12H17F3O3 and a molecular weight of 266.26 g/mol. Its IUPAC name is (6-methylcyclohex-3-en-1-yl)methyl 2-(2,2,2-trifluoroethoxy)acetate.

Molecular Properties

Compound Name(6-methylcyclohex-3-en-1-yl)methyl 2-(2,2,2-trifluoroethoxy)acetate
PubChem CID78885278
Molecular FormulaC12H17F3O3
Molecular Weight266.26 g/mol
Exact Mass266.11
IUPAC Name(6-methylcyclohex-3-en-1-yl)methyl 2-(2,2,2-trifluoroethoxy)acetate
SMILESCC1CC=CCC1COC(=O)COCC(F)(F)F
InChIInChI=1S/C12H17F3O3/c1-9-4-2-3-5-10(9)6-18-11(16)7-17-8-12(13,14)15/h2-3,9-10H,4-8H2,1H3
InChIKeyGZVGVNLXCGCPGG-UHFFFAOYSA-N
XLogP2.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 91697578
CID 91697578
CID 57723666
CID 57723666
CID 57857581
CID 57857581
CID 58226283
CID 58226283
CID 88918601
CID 88918601
CID 295939
CID 295939
CID 43651924
CID 43651924
CID 66452419
CID 66452419
CID 78874040
CID 78874040
CID 78874465
CID 78874465
CID 78885651
CID 78885651
CID 79356467
CID 79356467

Frequently Asked Questions

What is the IUPAC name of (6-methylcyclohex-3-en-1-yl)methyl 2-(2,2,2-trifluoroethoxy)acetate?
The IUPAC name of (6-methylcyclohex-3-en-1-yl)methyl 2-(2,2,2-trifluoroethoxy)acetate (CID 78885278) is (6-methylcyclohex-3-en-1-yl)methyl 2-(2,2,2-trifluoroethoxy)acetate.
What is the SMILES notation for (6-methylcyclohex-3-en-1-yl)methyl 2-(2,2,2-trifluoroethoxy)acetate?
The canonical SMILES for (6-methylcyclohex-3-en-1-yl)methyl 2-(2,2,2-trifluoroethoxy)acetate is CC1CC=CCC1COC(=O)COCC(F)(F)F.
What is the InChIKey of (6-methylcyclohex-3-en-1-yl)methyl 2-(2,2,2-trifluoroethoxy)acetate?
The InChIKey is GZVGVNLXCGCPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3O3/c1-9-4-2-3-5-10(9)6-18-11(16)7-17-8-12(13,14)15/h2-3,9-10H,4-8H2,1H3.
What are the key properties of (6-methylcyclohex-3-en-1-yl)methyl 2-(2,2,2-trifluoroethoxy)acetate?
(6-methylcyclohex-3-en-1-yl)methyl 2-(2,2,2-trifluoroethoxy)acetate has a molecular weight of 266.26 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methylcyclohex-3-en-1-yl)methyl 2-(2,2,2-trifluoroethoxy)acetate is sourced from PubChem (CID 78885278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).