ethyl (3-oxocyclohexyl)methyl carbonate

C10H16O4 — CID 53375262

IUPACethyl (3-oxocyclohexyl)methyl carbonate
SMILESCCOC(=O)OCC1CCCC(=O)C1
InChIInChI=1S/C10H16O4/c1-2-13-10(12)14-7-8-4-3-5-9(11)6-8/h8H,2-7H2,1H3
InChIKeyZJWQPBYAIOQAPI-UHFFFAOYSA-N
MW200.23 g/mol
LogP1.92
Rot. Bonds3

About ethyl (3-oxocyclohexyl)methyl carbonate

ethyl (3-oxocyclohexyl)methyl carbonate (PubChem CID 53375262) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is ethyl (3-oxocyclohexyl)methyl carbonate.

Molecular Properties

Compound Nameethyl (3-oxocyclohexyl)methyl carbonate
PubChem CID53375262
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Nameethyl (3-oxocyclohexyl)methyl carbonate
SMILESCCOC(=O)OCC1CCCC(=O)C1
InChIInChI=1S/C10H16O4/c1-2-13-10(12)14-7-8-4-3-5-9(11)6-8/h8H,2-7H2,1H3
InChIKeyZJWQPBYAIOQAPI-UHFFFAOYSA-N
XLogP1.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (1R)-3-oxocyclohexane-1-carboxylate
CID 6933063
ethyl (E)-6-(3-oxocyclohexyl)hex-2-enoate
CID 15851145
ethyl 2-methylidene-7-(3-oxocyclohexyl)heptanoate
CID 15054091
methyl 2-[(1S)-3-oxocyclohexyl]acetate
CID 10535152
3-bromocyclohexan-1-one;ethyl acetate
CID 70266524
3-(1-ethoxyethenyl)cyclohexan-1-one
CID 130027305
ethyl 2-(3-oxocyclohexyl)sulfanylacetate
CID 64715245
tert-butyl 2-[(1S)-3-oxocyclohexyl]acetate
CID 141145832
3-(propan-2-yloxymethyl)cycloheptan-1-one
CID 79568765
diethyl 2-[(1R)-3-oxocyclohexyl]-2-phenylpropanedioate
CID 135021532
3-ethylcyclononan-1-one
CID 70178778
ethyl (2-methylcycloprop-2-en-1-yl)methyl carbonate
CID 132530196

Frequently Asked Questions

What is the IUPAC name of ethyl (3-oxocyclohexyl)methyl carbonate?
The IUPAC name of ethyl (3-oxocyclohexyl)methyl carbonate (CID 53375262) is ethyl (3-oxocyclohexyl)methyl carbonate.
What is the SMILES notation for ethyl (3-oxocyclohexyl)methyl carbonate?
The canonical SMILES for ethyl (3-oxocyclohexyl)methyl carbonate is CCOC(=O)OCC1CCCC(=O)C1.
What is the InChIKey of ethyl (3-oxocyclohexyl)methyl carbonate?
The InChIKey is ZJWQPBYAIOQAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-2-13-10(12)14-7-8-4-3-5-9(11)6-8/h8H,2-7H2,1H3.
What are the key properties of ethyl (3-oxocyclohexyl)methyl carbonate?
ethyl (3-oxocyclohexyl)methyl carbonate has a molecular weight of 200.23 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3-oxocyclohexyl)methyl carbonate is sourced from PubChem (CID 53375262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).