methyl 3-(2-methoxy-2-oxoethyl)adamantane-1-carboxylate

C15H22O4 — CID 3791868

IUPACmethyl 3-(2-methoxy-2-oxoethyl)adamantane-1-carboxylate
SMILESCOC(=O)CC12CC3CC(C1)CC(C(=O)OC)(C3)C2
InChIInChI=1S/C15H22O4/c1-18-12(16)8-14-4-10-3-11(5-14)7-15(6-10,9-14)13(17)19-2/h10-11H,3-9H2,1-2H3
InChIKeyVVDLKBGOWHJXPG-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.31
Rot. Bonds3

About methyl 3-(2-methoxy-2-oxoethyl)adamantane-1-carboxylate

methyl 3-(2-methoxy-2-oxoethyl)adamantane-1-carboxylate (PubChem CID 3791868) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is methyl 3-(2-methoxy-2-oxoethyl)adamantane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-methoxy-2-oxoethyl)adamantane-1-carboxylate
PubChem CID3791868
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Namemethyl 3-(2-methoxy-2-oxoethyl)adamantane-1-carboxylate
SMILESCOC(=O)CC12CC3CC(C1)CC(C(=O)OC)(C3)C2
InChIInChI=1S/C15H22O4/c1-18-12(16)8-14-4-10-3-11(5-14)7-15(6-10,9-14)13(17)19-2/h10-11H,3-9H2,1-2H3
InChIKeyVVDLKBGOWHJXPG-UHFFFAOYSA-N
XLogP2.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methoxy-2-oxoethyl)adamantane-1-carboxylate?
The IUPAC name of methyl 3-(2-methoxy-2-oxoethyl)adamantane-1-carboxylate (CID 3791868) is methyl 3-(2-methoxy-2-oxoethyl)adamantane-1-carboxylate.
What is the SMILES notation for methyl 3-(2-methoxy-2-oxoethyl)adamantane-1-carboxylate?
The canonical SMILES for methyl 3-(2-methoxy-2-oxoethyl)adamantane-1-carboxylate is COC(=O)CC12CC3CC(C1)CC(C(=O)OC)(C3)C2.
What is the InChIKey of methyl 3-(2-methoxy-2-oxoethyl)adamantane-1-carboxylate?
The InChIKey is VVDLKBGOWHJXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-18-12(16)8-14-4-10-3-11(5-14)7-15(6-10,9-14)13(17)19-2/h10-11H,3-9H2,1-2H3.
What are the key properties of methyl 3-(2-methoxy-2-oxoethyl)adamantane-1-carboxylate?
methyl 3-(2-methoxy-2-oxoethyl)adamantane-1-carboxylate has a molecular weight of 266.34 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methoxy-2-oxoethyl)adamantane-1-carboxylate is sourced from PubChem (CID 3791868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).