methyl 2-[1-(2-methoxy-2-oxoethyl)-3-methylcyclohexyl]acetate

C13H22O4 — CID 101326115

IUPACmethyl 2-[1-(2-methoxy-2-oxoethyl)-3-methylcyclohexyl]acetate
SMILESCOC(=O)CC1(CC(=O)OC)CCCC(C)C1
InChIInChI=1S/C13H22O4/c1-10-5-4-6-13(7-10,8-11(14)16-2)9-12(15)17-3/h10H,4-9H2,1-3H3
InChIKeyYACMHWDQNPYWML-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.31
Rot. Bonds4

About methyl 2-[1-(2-methoxy-2-oxoethyl)-3-methylcyclohexyl]acetate

methyl 2-[1-(2-methoxy-2-oxoethyl)-3-methylcyclohexyl]acetate (PubChem CID 101326115) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is methyl 2-[1-(2-methoxy-2-oxoethyl)-3-methylcyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(2-methoxy-2-oxoethyl)-3-methylcyclohexyl]acetate
PubChem CID101326115
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Namemethyl 2-[1-(2-methoxy-2-oxoethyl)-3-methylcyclohexyl]acetate
SMILESCOC(=O)CC1(CC(=O)OC)CCCC(C)C1
InChIInChI=1S/C13H22O4/c1-10-5-4-6-13(7-10,8-11(14)16-2)9-12(15)17-3/h10H,4-9H2,1-3H3
InChIKeyYACMHWDQNPYWML-UHFFFAOYSA-N
XLogP2.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(1-amino-3-methylcyclohexyl)acetate
CID 79848601
methyl 2-[3-methyl-1-[2-oxo-3-(2,4,6-trimethylphenyl)propyl]cyclohexyl]acetate
CID 22124266
[(3R)-1-(acetyloxymethyl)-3-methylcyclohexyl]methyl acetate
CID 168973953
1-[(2-methoxy-2-oxoethyl)amino]-3-methylcyclohexane-1-carboxylic acid
CID 114990677
2-[1-(aminomethyl)-3-methylcyclohexyl]acetic acid;hydrochloride
CID 45260252
1,1-diethyl-3-methylcyclohexane
CID 19090157
2-[(3R)-1-(2-hydroxyethyl)-3-methylcyclohexyl]ethanol
CID 168973967
methyl 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]butanoate
CID 62552200
2-[(1S,3R)-3-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopentyl]acetic acid
CID 58626989
methyl 2-[1-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate
CID 107776393
trans-methyl (1R,3S)-1-amino-3-methylcyclohexane-1-carboxylate
CID 93311018
trans-methyl (1S,3R)-1-amino-3-methylcyclohexane-1-carboxylate
CID 93311019

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(2-methoxy-2-oxoethyl)-3-methylcyclohexyl]acetate?
The IUPAC name of methyl 2-[1-(2-methoxy-2-oxoethyl)-3-methylcyclohexyl]acetate (CID 101326115) is methyl 2-[1-(2-methoxy-2-oxoethyl)-3-methylcyclohexyl]acetate.
What is the SMILES notation for methyl 2-[1-(2-methoxy-2-oxoethyl)-3-methylcyclohexyl]acetate?
The canonical SMILES for methyl 2-[1-(2-methoxy-2-oxoethyl)-3-methylcyclohexyl]acetate is COC(=O)CC1(CC(=O)OC)CCCC(C)C1.
What is the InChIKey of methyl 2-[1-(2-methoxy-2-oxoethyl)-3-methylcyclohexyl]acetate?
The InChIKey is YACMHWDQNPYWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-10-5-4-6-13(7-10,8-11(14)16-2)9-12(15)17-3/h10H,4-9H2,1-3H3.
What are the key properties of methyl 2-[1-(2-methoxy-2-oxoethyl)-3-methylcyclohexyl]acetate?
methyl 2-[1-(2-methoxy-2-oxoethyl)-3-methylcyclohexyl]acetate has a molecular weight of 242.31 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(2-methoxy-2-oxoethyl)-3-methylcyclohexyl]acetate is sourced from PubChem (CID 101326115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).