methyl 3-(cyclopropylmethyl)-4,4-difluorooxane-3-carboxylate

C11H16F2O3 — CID 84796789

IUPACmethyl 3-(cyclopropylmethyl)-4,4-difluorooxane-3-carboxylate
SMILESCOC(=O)C1(CC2CC2)COCCC1(F)F
InChIInChI=1S/C11H16F2O3/c1-15-9(14)10(6-8-2-3-8)7-16-5-4-11(10,12)13/h8H,2-7H2,1H3
InChIKeyXNYVEHGGEIHOHA-UHFFFAOYSA-N
MW234.24 g/mol
LogP2.00
Rot. Bonds3

About methyl 3-(cyclopropylmethyl)-4,4-difluorooxane-3-carboxylate

methyl 3-(cyclopropylmethyl)-4,4-difluorooxane-3-carboxylate (PubChem CID 84796789) has the molecular formula C11H16F2O3 and a molecular weight of 234.24 g/mol. Its IUPAC name is methyl 3-(cyclopropylmethyl)-4,4-difluorooxane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-(cyclopropylmethyl)-4,4-difluorooxane-3-carboxylate
PubChem CID84796789
Molecular FormulaC11H16F2O3
Molecular Weight234.24 g/mol
Exact Mass234.11
IUPAC Namemethyl 3-(cyclopropylmethyl)-4,4-difluorooxane-3-carboxylate
SMILESCOC(=O)C1(CC2CC2)COCCC1(F)F
InChIInChI=1S/C11H16F2O3/c1-15-9(14)10(6-8-2-3-8)7-16-5-4-11(10,12)13/h8H,2-7H2,1H3
InChIKeyXNYVEHGGEIHOHA-UHFFFAOYSA-N
XLogP2.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.24
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(cyclopropylmethyl)-4,4-difluorooxane-3-carboxylate?
The IUPAC name of methyl 3-(cyclopropylmethyl)-4,4-difluorooxane-3-carboxylate (CID 84796789) is methyl 3-(cyclopropylmethyl)-4,4-difluorooxane-3-carboxylate.
What is the SMILES notation for methyl 3-(cyclopropylmethyl)-4,4-difluorooxane-3-carboxylate?
The canonical SMILES for methyl 3-(cyclopropylmethyl)-4,4-difluorooxane-3-carboxylate is COC(=O)C1(CC2CC2)COCCC1(F)F.
What is the InChIKey of methyl 3-(cyclopropylmethyl)-4,4-difluorooxane-3-carboxylate?
The InChIKey is XNYVEHGGEIHOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2O3/c1-15-9(14)10(6-8-2-3-8)7-16-5-4-11(10,12)13/h8H,2-7H2,1H3.
What are the key properties of methyl 3-(cyclopropylmethyl)-4,4-difluorooxane-3-carboxylate?
methyl 3-(cyclopropylmethyl)-4,4-difluorooxane-3-carboxylate has a molecular weight of 234.24 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(cyclopropylmethyl)-4,4-difluorooxane-3-carboxylate is sourced from PubChem (CID 84796789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).