ethane;1-methoxypropane;methyl 4-methylbicyclo[2.2.2]octane-1-carboxylate

C17H34O3 — CID 142915931

IUPACethane;1-methoxypropane;methyl 4-methylbicyclo[2.2.2]octane-1-carboxylate
SMILESCC.CCCOC.COC(=O)C12CCC(C)(CC1)CC2
InChIInChI=1S/C11H18O2.C4H10O.C2H6/c1-10-3-6-11(7-4-10,8-5-10)9(12)13-2;1-3-4-5-2;1-2/h3-8H2,1-2H3;3-4H2,1-2H3;1-2H3
InChIKeyOCLHNBBKUPUXEG-UHFFFAOYSA-N
MW286.46 g/mol
LogP4.59
Rot. Bonds3

About ethane;1-methoxypropane;methyl 4-methylbicyclo[2.2.2]octane-1-carboxylate

ethane;1-methoxypropane;methyl 4-methylbicyclo[2.2.2]octane-1-carboxylate (PubChem CID 142915931) has the molecular formula C17H34O3 and a molecular weight of 286.46 g/mol. Its IUPAC name is ethane;1-methoxypropane;methyl 4-methylbicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Nameethane;1-methoxypropane;methyl 4-methylbicyclo[2.2.2]octane-1-carboxylate
PubChem CID142915931
Molecular FormulaC17H34O3
Molecular Weight286.46 g/mol
Exact Mass286.25
IUPAC Nameethane;1-methoxypropane;methyl 4-methylbicyclo[2.2.2]octane-1-carboxylate
SMILESCC.CCCOC.COC(=O)C12CCC(C)(CC1)CC2
InChIInChI=1S/C11H18O2.C4H10O.C2H6/c1-10-3-6-11(7-4-10,8-5-10)9(12)13-2;1-3-4-5-2;1-2/h3-8H2,1-2H3;3-4H2,1-2H3;1-2H3
InChIKeyOCLHNBBKUPUXEG-UHFFFAOYSA-N
XLogP4.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.46
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

dimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate;ethane
CID 144500244
methyl 4-(2-oxoethyl)bicyclo[2.2.2]octane-1-carboxylate
CID 163320994
methyl 4-aminobicyclo[2.2.2]octane-1-carboxylate;hydrochloride
CID 67216420
methyl 4-(1-methoxyethenyl)bicyclo[2.2.2]octane-1-carboxylate
CID 143344855
methyl 4-(chloroamino)bicyclo[2.2.2]octane-1-carboxylate
CID 89033142
ethane;1-methoxypropane;propane
CID 145001283
fluoromethane;1-methoxypropane
CID 54348192
methyl 2-amino-2-(2-methoxyethyl)-1-methylcyclohexane-1-carboxylate
CID 174480988
1-methoxypropane;methyl propyl carbonate
CID 159112216
methyl 4-(3-amino-2-oxopropyl)bicyclo[2.2.2]octane-1-carboxylate
CID 157474072
methyl 4-acetyloxybicyclo[2.2.2]octane-1-carboxylate
CID 12765155
methyl 4-[(propan-2-ylamino)methyl]bicyclo[2.2.2]octane-1-carboxylate
CID 156619989

Frequently Asked Questions

What is the IUPAC name of ethane;1-methoxypropane;methyl 4-methylbicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of ethane;1-methoxypropane;methyl 4-methylbicyclo[2.2.2]octane-1-carboxylate (CID 142915931) is ethane;1-methoxypropane;methyl 4-methylbicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for ethane;1-methoxypropane;methyl 4-methylbicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for ethane;1-methoxypropane;methyl 4-methylbicyclo[2.2.2]octane-1-carboxylate is CC.CCCOC.COC(=O)C12CCC(C)(CC1)CC2.
What is the InChIKey of ethane;1-methoxypropane;methyl 4-methylbicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is OCLHNBBKUPUXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2.C4H10O.C2H6/c1-10-3-6-11(7-4-10,8-5-10)9(12)13-2;1-3-4-5-2;1-2/h3-8H2,1-2H3;3-4H2,1-2H3;1-2H3.
What are the key properties of ethane;1-methoxypropane;methyl 4-methylbicyclo[2.2.2]octane-1-carboxylate?
ethane;1-methoxypropane;methyl 4-methylbicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 286.46 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methoxypropane;methyl 4-methylbicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 142915931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).