methyl 4-acetyloxybicyclo[2.2.2]octane-1-carboxylate

C12H18O4 — CID 12765155

IUPACmethyl 4-acetyloxybicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(OC(C)=O)(CC1)CC2
InChIInChI=1S/C12H18O4/c1-9(13)16-12-6-3-11(4-7-12,5-8-12)10(14)15-2/h3-8H2,1-2H3
InChIKeyVXOHPYMEAHFUMP-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.82
Rot. Bonds2

About methyl 4-acetyloxybicyclo[2.2.2]octane-1-carboxylate

methyl 4-acetyloxybicyclo[2.2.2]octane-1-carboxylate (PubChem CID 12765155) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is methyl 4-acetyloxybicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-acetyloxybicyclo[2.2.2]octane-1-carboxylate
PubChem CID12765155
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namemethyl 4-acetyloxybicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(OC(C)=O)(CC1)CC2
InChIInChI=1S/C12H18O4/c1-9(13)16-12-6-3-11(4-7-12,5-8-12)10(14)15-2/h3-8H2,1-2H3
InChIKeyVXOHPYMEAHFUMP-UHFFFAOYSA-N
XLogP1.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-acetyloxybicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of methyl 4-acetyloxybicyclo[2.2.2]octane-1-carboxylate (CID 12765155) is methyl 4-acetyloxybicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for methyl 4-acetyloxybicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for methyl 4-acetyloxybicyclo[2.2.2]octane-1-carboxylate is COC(=O)C12CCC(OC(C)=O)(CC1)CC2.
What is the InChIKey of methyl 4-acetyloxybicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is VXOHPYMEAHFUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-9(13)16-12-6-3-11(4-7-12,5-8-12)10(14)15-2/h3-8H2,1-2H3.
What are the key properties of methyl 4-acetyloxybicyclo[2.2.2]octane-1-carboxylate?
methyl 4-acetyloxybicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 226.27 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetyloxybicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 12765155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).