methyl prismane-1-carboxylate

C8H8O2 — CID 102022545

IUPACmethyl prismane-1-carboxylate
SMILESCOC(=O)C12C3C4C3C1C42
InChIInChI=1S/C8H8O2/c1-10-7(9)8-4-2-3(4)6(8)5(2)8/h2-6H,1H3
InChIKeyJDPNQZMBADAAAB-UHFFFAOYSA-N
MW136.15 g/mol
LogP0.28
Rot. Bonds1

About methyl prismane-1-carboxylate

methyl prismane-1-carboxylate (PubChem CID 102022545) has the molecular formula C8H8O2 and a molecular weight of 136.15 g/mol. Its IUPAC name is methyl prismane-1-carboxylate.

Molecular Properties

Compound Namemethyl prismane-1-carboxylate
PubChem CID102022545
Molecular FormulaC8H8O2
Molecular Weight136.15 g/mol
Exact Mass136.05
IUPAC Namemethyl prismane-1-carboxylate
SMILESCOC(=O)C12C3C4C3C1C42
InChIInChI=1S/C8H8O2/c1-10-7(9)8-4-2-3(4)6(8)5(2)8/h2-6H,1H3
InChIKeyJDPNQZMBADAAAB-UHFFFAOYSA-N
XLogP0.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl prismane-1-carboxylate?
The IUPAC name of methyl prismane-1-carboxylate (CID 102022545) is methyl prismane-1-carboxylate.
What is the SMILES notation for methyl prismane-1-carboxylate?
The canonical SMILES for methyl prismane-1-carboxylate is COC(=O)C12C3C4C3C1C42.
What is the InChIKey of methyl prismane-1-carboxylate?
The InChIKey is JDPNQZMBADAAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2/c1-10-7(9)8-4-2-3(4)6(8)5(2)8/h2-6H,1H3.
What are the key properties of methyl prismane-1-carboxylate?
methyl prismane-1-carboxylate has a molecular weight of 136.15 g/mol, XLogP of 0.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl prismane-1-carboxylate is sourced from PubChem (CID 102022545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).