2-hydroxypropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

C13H22O3 — CID 21020821

IUPAC2-hydroxypropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(O)COC(=O)C1CC2CC1C(C)C2C
InChIInChI=1S/C13H22O3/c1-7(14)6-16-13(15)12-5-10-4-11(12)9(3)8(10)2/h7-12,14H,4-6H2,1-3H3
InChIKeyWOPYRSOZZJTBTG-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.84
Rot. Bonds3

About 2-hydroxypropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

2-hydroxypropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 21020821) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 2-hydroxypropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name2-hydroxypropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID21020821
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name2-hydroxypropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(O)COC(=O)C1CC2CC1C(C)C2C
InChIInChI=1S/C13H22O3/c1-7(14)6-16-13(15)12-5-10-4-11(12)9(3)8(10)2/h7-12,14H,4-6H2,1-3H3
InChIKeyWOPYRSOZZJTBTG-UHFFFAOYSA-N
XLogP1.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 2-hydroxypropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (CID 21020821) is 2-hydroxypropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 2-hydroxypropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 2-hydroxypropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is CC(O)COC(=O)C1CC2CC1C(C)C2C.
What is the InChIKey of 2-hydroxypropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is WOPYRSOZZJTBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-7(14)6-16-13(15)12-5-10-4-11(12)9(3)8(10)2/h7-12,14H,4-6H2,1-3H3.
What are the key properties of 2-hydroxypropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
2-hydroxypropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 226.32 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 21020821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).