oxan-2-yl 5-methylbicyclo[2.2.1]heptane-2-carboxylate

C14H22O3 — CID 21339994

IUPACoxan-2-yl 5-methylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1CC2CC1CC2C(=O)OC1CCCCO1
InChIInChI=1S/C14H22O3/c1-9-6-11-7-10(9)8-12(11)14(15)17-13-4-2-3-5-16-13/h9-13H,2-8H2,1H3
InChIKeyXALKWAZUWLPJHN-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.74
Rot. Bonds2

About oxan-2-yl 5-methylbicyclo[2.2.1]heptane-2-carboxylate

oxan-2-yl 5-methylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 21339994) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is oxan-2-yl 5-methylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameoxan-2-yl 5-methylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID21339994
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Nameoxan-2-yl 5-methylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1CC2CC1CC2C(=O)OC1CCCCO1
InChIInChI=1S/C14H22O3/c1-9-6-11-7-10(9)8-12(11)14(15)17-13-4-2-3-5-16-13/h9-13H,2-8H2,1H3
InChIKeyXALKWAZUWLPJHN-UHFFFAOYSA-N
XLogP2.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of oxan-2-yl 5-methylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of oxan-2-yl 5-methylbicyclo[2.2.1]heptane-2-carboxylate (CID 21339994) is oxan-2-yl 5-methylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for oxan-2-yl 5-methylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for oxan-2-yl 5-methylbicyclo[2.2.1]heptane-2-carboxylate is CC1CC2CC1CC2C(=O)OC1CCCCO1.
What is the InChIKey of oxan-2-yl 5-methylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is XALKWAZUWLPJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-9-6-11-7-10(9)8-12(11)14(15)17-13-4-2-3-5-16-13/h9-13H,2-8H2,1H3.
What are the key properties of oxan-2-yl 5-methylbicyclo[2.2.1]heptane-2-carboxylate?
oxan-2-yl 5-methylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 238.33 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-yl 5-methylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 21339994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).