1-O-methyl 4-O-(4-oxocyclohexyl) butanedioate

C11H16O5 — CID 86087794

IUPAC1-O-methyl 4-O-(4-oxocyclohexyl) butanedioate
SMILESCOC(=O)CCC(=O)OC1CCC(=O)CC1
InChIInChI=1S/C11H16O5/c1-15-10(13)6-7-11(14)16-9-4-2-8(12)3-5-9/h9H,2-7H2,1H3
InChIKeyFUQPTOBROKHDFY-UHFFFAOYSA-N
MW228.24 g/mol
LogP0.99
Rot. Bonds4

About 1-O-methyl 4-O-(4-oxocyclohexyl) butanedioate

1-O-methyl 4-O-(4-oxocyclohexyl) butanedioate (PubChem CID 86087794) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is 1-O-methyl 4-O-(4-oxocyclohexyl) butanedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-(4-oxocyclohexyl) butanedioate
PubChem CID86087794
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name1-O-methyl 4-O-(4-oxocyclohexyl) butanedioate
SMILESCOC(=O)CCC(=O)OC1CCC(=O)CC1
InChIInChI=1S/C11H16O5/c1-15-10(13)6-7-11(14)16-9-4-2-8(12)3-5-9/h9H,2-7H2,1H3
InChIKeyFUQPTOBROKHDFY-UHFFFAOYSA-N
XLogP0.99
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-oxocyclopentyl) propanoate
CID 91481341
(4-oxocyclohexyl) carbamate
CID 68755566
(4-oxocyclohexyl) 2-phenylacetate
CID 175483439
(4-oxocyclohexyl) 3-oxo-4-phenylhexanoate
CID 10891989
(3-oxocyclopentyl) 2-bromoacetate
CID 155620177
(4-oxocyclohexyl) 4-ethylcyclohexane-1-carboxylate
CID 18393950
ethane;methyl 3-(4-oxopiperidin-1-yl)propanoate
CID 143593823
cyclopentyl 3-(dimethylamino)propanoate
CID 143992011
4-O-cyclobutyl 1-O-ethyl butanedioate
CID 91702391
4-methoxy-4-oxobutanoic acid;pyrrolidine-2,5-dione
CID 70093227
cyclopropyl decanoate
CID 154321154
[4-(5-oxohexanoyloxy)cyclohexyl] 5-oxohexanoate
CID 142724767

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-(4-oxocyclohexyl) butanedioate?
The IUPAC name of 1-O-methyl 4-O-(4-oxocyclohexyl) butanedioate (CID 86087794) is 1-O-methyl 4-O-(4-oxocyclohexyl) butanedioate.
What is the SMILES notation for 1-O-methyl 4-O-(4-oxocyclohexyl) butanedioate?
The canonical SMILES for 1-O-methyl 4-O-(4-oxocyclohexyl) butanedioate is COC(=O)CCC(=O)OC1CCC(=O)CC1.
What is the InChIKey of 1-O-methyl 4-O-(4-oxocyclohexyl) butanedioate?
The InChIKey is FUQPTOBROKHDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5/c1-15-10(13)6-7-11(14)16-9-4-2-8(12)3-5-9/h9H,2-7H2,1H3.
What are the key properties of 1-O-methyl 4-O-(4-oxocyclohexyl) butanedioate?
1-O-methyl 4-O-(4-oxocyclohexyl) butanedioate has a molecular weight of 228.24 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-(4-oxocyclohexyl) butanedioate is sourced from PubChem (CID 86087794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).