ethyl 3-methyladamantane-1-carboxylate

C14H22O2 — CID 91035381

IUPACethyl 3-methyladamantane-1-carboxylate
SMILESCCOC(=O)C12CC3CC(CC(C)(C3)C1)C2
InChIInChI=1S/C14H22O2/c1-3-16-12(15)14-7-10-4-11(8-14)6-13(2,5-10)9-14/h10-11H,3-9H2,1-2H3
InChIKeyQHYPJUQKZLIBKU-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.16
Rot. Bonds2

About ethyl 3-methyladamantane-1-carboxylate

ethyl 3-methyladamantane-1-carboxylate (PubChem CID 91035381) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is ethyl 3-methyladamantane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyladamantane-1-carboxylate
PubChem CID91035381
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Nameethyl 3-methyladamantane-1-carboxylate
SMILESCCOC(=O)C12CC3CC(CC(C)(C3)C1)C2
InChIInChI=1S/C14H22O2/c1-3-16-12(15)14-7-10-4-11(8-14)6-13(2,5-10)9-14/h10-11H,3-9H2,1-2H3
InChIKeyQHYPJUQKZLIBKU-UHFFFAOYSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-ethoxy-1-(3-methyl-1-adamantyl)ethanone
CID 115782887
carbanylium;2-(3-methyladamantane-1-carbonyl)oxyethanesulfonate
CID 160838459
1-(3-methyl-1-adamantyl)nonan-1-one
CID 114966838
butyl 3-(3-butoxycarbonyl-1-adamantyl)adamantane-1-carboxylate
CID 139894352
bis[2-(2-ethoxy-2-oxoethyl)-2-adamantyl] adamantane-1,3-dicarboxylate
CID 69156203
4-methoxy-4-methyl-1-(3-methyl-1-adamantyl)pentan-1-one
CID 103024714
2-cyclohexyl-1-(3-methyl-1-adamantyl)ethanone
CID 114967613
[3-(adamantane-1-carbonyloxymethyl)-5,7-dimethyl-1-adamantyl]methyl adamantane-1-carboxylate
CID 4192750
bis[2-(dimethylamino)ethyl] adamantane-1,3-dicarboxylate dichloride
CID 21205610
ethyl 3-aminobicyclo[1.1.1]pentane-1-carboxylate
CID 122237424
2-[3-(cyanomethyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 3-methyladamantane-1-carboxylate
CID 3137536
ethyl 3-[(6-chloropyridazin-3-yl)amino]adamantane-1-carboxylate
CID 164589724

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyladamantane-1-carboxylate?
The IUPAC name of ethyl 3-methyladamantane-1-carboxylate (CID 91035381) is ethyl 3-methyladamantane-1-carboxylate.
What is the SMILES notation for ethyl 3-methyladamantane-1-carboxylate?
The canonical SMILES for ethyl 3-methyladamantane-1-carboxylate is CCOC(=O)C12CC3CC(CC(C)(C3)C1)C2.
What is the InChIKey of ethyl 3-methyladamantane-1-carboxylate?
The InChIKey is QHYPJUQKZLIBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-3-16-12(15)14-7-10-4-11(8-14)6-13(2,5-10)9-14/h10-11H,3-9H2,1-2H3.
What are the key properties of ethyl 3-methyladamantane-1-carboxylate?
ethyl 3-methyladamantane-1-carboxylate has a molecular weight of 222.33 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyladamantane-1-carboxylate is sourced from PubChem (CID 91035381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).