methyl 2-[2-(2-methoxy-2-oxoethyl)cycloheptyl]acetate

C13H22O4 — CID 12704967

IUPACmethyl 2-[2-(2-methoxy-2-oxoethyl)cycloheptyl]acetate
SMILESCOC(=O)CC1CCCCCC1CC(=O)OC
InChIInChI=1S/C13H22O4/c1-16-12(14)8-10-6-4-3-5-7-11(10)9-13(15)17-2/h10-11H,3-9H2,1-2H3
InChIKeySGDDCGJPZWXBOO-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.31
Rot. Bonds4

About methyl 2-[2-(2-methoxy-2-oxoethyl)cycloheptyl]acetate

methyl 2-[2-(2-methoxy-2-oxoethyl)cycloheptyl]acetate (PubChem CID 12704967) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is methyl 2-[2-(2-methoxy-2-oxoethyl)cycloheptyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(2-methoxy-2-oxoethyl)cycloheptyl]acetate
PubChem CID12704967
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Namemethyl 2-[2-(2-methoxy-2-oxoethyl)cycloheptyl]acetate
SMILESCOC(=O)CC1CCCCCC1CC(=O)OC
InChIInChI=1S/C13H22O4/c1-16-12(14)8-10-6-4-3-5-7-11(10)9-13(15)17-2/h10-11H,3-9H2,1-2H3
InChIKeySGDDCGJPZWXBOO-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-[(1R,2S)-2-(bromomethyl)cyclohexyl]acetate
CID 135016573
methyl 2-(2-aminocyclopentyl)acetate;hydrochloride
CID 105447728
methyl 2-[(1S,2S)-2-pentylcyclopentyl]acetate
CID 68845600
methyl 2-cyclopentylacetate;hydrochloride
CID 174509285
methyl 2-[(1S,2S,6R)-2-bicyclo[4.1.0]heptanyl]acetate
CID 10986655
methyl 2-[2-(4-methylphenyl)cycloheptyl]acetate
CID 82245970
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetate
CID 68804451
methyl 2-(azocan-2-yl)acetate
CID 86040521
methyl 2-[2-(3-methylphenyl)cycloheptyl]acetate
CID 82245972
methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl)acetate
CID 167735471
methyl 2-[(3aS,4S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]acetate
CID 124744774
methyl 2-[(3S,4S)-4-(2-methoxy-2-oxoethyl)-1,1-dioxothiolan-3-yl]acetate
CID 6555935

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-methoxy-2-oxoethyl)cycloheptyl]acetate?
The IUPAC name of methyl 2-[2-(2-methoxy-2-oxoethyl)cycloheptyl]acetate (CID 12704967) is methyl 2-[2-(2-methoxy-2-oxoethyl)cycloheptyl]acetate.
What is the SMILES notation for methyl 2-[2-(2-methoxy-2-oxoethyl)cycloheptyl]acetate?
The canonical SMILES for methyl 2-[2-(2-methoxy-2-oxoethyl)cycloheptyl]acetate is COC(=O)CC1CCCCCC1CC(=O)OC.
What is the InChIKey of methyl 2-[2-(2-methoxy-2-oxoethyl)cycloheptyl]acetate?
The InChIKey is SGDDCGJPZWXBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-16-12(14)8-10-6-4-3-5-7-11(10)9-13(15)17-2/h10-11H,3-9H2,1-2H3.
What are the key properties of methyl 2-[2-(2-methoxy-2-oxoethyl)cycloheptyl]acetate?
methyl 2-[2-(2-methoxy-2-oxoethyl)cycloheptyl]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-[2-(2-methoxy-2-oxoethyl)cycloheptyl]acetate is sourced from PubChem (CID 12704967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).