(6,6-difluoro-5-methylhex-5-enyl) oxolane-3-carboxylate

C12H18F2O3 — CID 23020187

IUPAC(6,6-difluoro-5-methylhex-5-enyl) oxolane-3-carboxylate
SMILESCC(CCCCOC(=O)C1CCOC1)=C(F)F
InChIInChI=1S/C12H18F2O3/c1-9(11(13)14)4-2-3-6-17-12(15)10-5-7-16-8-10/h10H,2-8H2,1H3
InChIKeyIPOXCESXRLOPSQ-UHFFFAOYSA-N
MW248.27 g/mol
LogP2.91
Rot. Bonds6

About (6,6-difluoro-5-methylhex-5-enyl) oxolane-3-carboxylate

(6,6-difluoro-5-methylhex-5-enyl) oxolane-3-carboxylate (PubChem CID 23020187) has the molecular formula C12H18F2O3 and a molecular weight of 248.27 g/mol. Its IUPAC name is (6,6-difluoro-5-methylhex-5-enyl) oxolane-3-carboxylate.

Molecular Properties

Compound Name(6,6-difluoro-5-methylhex-5-enyl) oxolane-3-carboxylate
PubChem CID23020187
Molecular FormulaC12H18F2O3
Molecular Weight248.27 g/mol
Exact Mass248.12
IUPAC Name(6,6-difluoro-5-methylhex-5-enyl) oxolane-3-carboxylate
SMILESCC(CCCCOC(=O)C1CCOC1)=C(F)F
InChIInChI=1S/C12H18F2O3/c1-9(11(13)14)4-2-3-6-17-12(15)10-5-7-16-8-10/h10H,2-8H2,1H3
InChIKeyIPOXCESXRLOPSQ-UHFFFAOYSA-N
XLogP2.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6,6-difluoro-5-methylhex-5-enyl) oxolane-3-carboxylate?
The IUPAC name of (6,6-difluoro-5-methylhex-5-enyl) oxolane-3-carboxylate (CID 23020187) is (6,6-difluoro-5-methylhex-5-enyl) oxolane-3-carboxylate.
What is the SMILES notation for (6,6-difluoro-5-methylhex-5-enyl) oxolane-3-carboxylate?
The canonical SMILES for (6,6-difluoro-5-methylhex-5-enyl) oxolane-3-carboxylate is CC(CCCCOC(=O)C1CCOC1)=C(F)F.
What is the InChIKey of (6,6-difluoro-5-methylhex-5-enyl) oxolane-3-carboxylate?
The InChIKey is IPOXCESXRLOPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2O3/c1-9(11(13)14)4-2-3-6-17-12(15)10-5-7-16-8-10/h10H,2-8H2,1H3.
What are the key properties of (6,6-difluoro-5-methylhex-5-enyl) oxolane-3-carboxylate?
(6,6-difluoro-5-methylhex-5-enyl) oxolane-3-carboxylate has a molecular weight of 248.27 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6,6-difluoro-5-methylhex-5-enyl) oxolane-3-carboxylate is sourced from PubChem (CID 23020187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).