(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

C14H20O4 — CID 18336291

IUPAC(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C(=O)OC3CCOC3=O)C(C2)C1C
InChIInChI=1S/C14H20O4/c1-7-8(2)10-5-9(7)6-11(10)13(15)18-12-3-4-17-14(12)16/h7-12H,3-6H2,1-2H3
InChIKeyPTNLBHYXHKWMIP-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.77
Rot. Bonds2

About (2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 18336291) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is (2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID18336291
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C(=O)OC3CCOC3=O)C(C2)C1C
InChIInChI=1S/C14H20O4/c1-7-8(2)10-5-9(7)6-11(10)13(15)18-12-3-4-17-14(12)16/h7-12H,3-6H2,1-2H3
InChIKeyPTNLBHYXHKWMIP-UHFFFAOYSA-N
XLogP1.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (CID 18336291) is (2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(C(=O)OC3CCOC3=O)C(C2)C1C.
What is the InChIKey of (2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is PTNLBHYXHKWMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-7-8(2)10-5-9(7)6-11(10)13(15)18-12-3-4-17-14(12)16/h7-12H,3-6H2,1-2H3.
What are the key properties of (2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 252.31 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 18336291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).