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

C11H16F2O2 — CID 58226283

IUPAC(6-methylcyclohex-3-en-1-yl)methyl 2,2-difluoropropanoate
SMILESCC1CC=CCC1COC(=O)C(C)(F)F
InChIInChI=1S/C11H16F2O2/c1-8-5-3-4-6-9(8)7-15-10(14)11(2,12)13/h3-4,8-9H,5-7H2,1-2H3
InChIKeyVCNZQCJNQMOPMW-UHFFFAOYSA-N
MW218.24 g/mol
LogP2.79
Rot. Bonds3

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

(6-methylcyclohex-3-en-1-yl)methyl 2,2-difluoropropanoate (PubChem CID 58226283) has the molecular formula C11H16F2O2 and a molecular weight of 218.24 g/mol. Its IUPAC name is (6-methylcyclohex-3-en-1-yl)methyl 2,2-difluoropropanoate.

Molecular Properties

Compound Name(6-methylcyclohex-3-en-1-yl)methyl 2,2-difluoropropanoate
PubChem CID58226283
Molecular FormulaC11H16F2O2
Molecular Weight218.24 g/mol
Exact Mass218.11
IUPAC Name(6-methylcyclohex-3-en-1-yl)methyl 2,2-difluoropropanoate
SMILESCC1CC=CCC1COC(=O)C(C)(F)F
InChIInChI=1S/C11H16F2O2/c1-8-5-3-4-6-9(8)7-15-10(14)11(2,12)13/h3-4,8-9H,5-7H2,1-2H3
InChIKeyVCNZQCJNQMOPMW-UHFFFAOYSA-N
XLogP2.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.24
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-methylcyclohex-3-en-1-yl)methyl 2,2-difluoropropanoate?
The IUPAC name of (6-methylcyclohex-3-en-1-yl)methyl 2,2-difluoropropanoate (CID 58226283) is (6-methylcyclohex-3-en-1-yl)methyl 2,2-difluoropropanoate.
What is the SMILES notation for (6-methylcyclohex-3-en-1-yl)methyl 2,2-difluoropropanoate?
The canonical SMILES for (6-methylcyclohex-3-en-1-yl)methyl 2,2-difluoropropanoate is CC1CC=CCC1COC(=O)C(C)(F)F.
What is the InChIKey of (6-methylcyclohex-3-en-1-yl)methyl 2,2-difluoropropanoate?
The InChIKey is VCNZQCJNQMOPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2O2/c1-8-5-3-4-6-9(8)7-15-10(14)11(2,12)13/h3-4,8-9H,5-7H2,1-2H3.
What are the key properties of (6-methylcyclohex-3-en-1-yl)methyl 2,2-difluoropropanoate?
(6-methylcyclohex-3-en-1-yl)methyl 2,2-difluoropropanoate has a molecular weight of 218.24 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methylcyclohex-3-en-1-yl)methyl 2,2-difluoropropanoate is sourced from PubChem (CID 58226283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).