ethyl 2-(6-methoxy-6-oxohexyl)-3-methyloxirane-2-carboxylate

C13H22O5 — CID 10061059

IUPACethyl 2-(6-methoxy-6-oxohexyl)-3-methyloxirane-2-carboxylate
SMILESCCOC(=O)C1(CCCCCC(=O)OC)OC1C
InChIInChI=1S/C13H22O5/c1-4-17-12(15)13(10(2)18-13)9-7-5-6-8-11(14)16-3/h10H,4-9H2,1-3H3
InChIKeyASKIQXVLJXNGSY-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.83
Rot. Bonds8

About ethyl 2-(6-methoxy-6-oxohexyl)-3-methyloxirane-2-carboxylate

ethyl 2-(6-methoxy-6-oxohexyl)-3-methyloxirane-2-carboxylate (PubChem CID 10061059) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is ethyl 2-(6-methoxy-6-oxohexyl)-3-methyloxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-(6-methoxy-6-oxohexyl)-3-methyloxirane-2-carboxylate
PubChem CID10061059
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Nameethyl 2-(6-methoxy-6-oxohexyl)-3-methyloxirane-2-carboxylate
SMILESCCOC(=O)C1(CCCCCC(=O)OC)OC1C
InChIInChI=1S/C13H22O5/c1-4-17-12(15)13(10(2)18-13)9-7-5-6-8-11(14)16-3/h10H,4-9H2,1-3H3
InChIKeyASKIQXVLJXNGSY-UHFFFAOYSA-N
XLogP1.83
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(2-methoxy-2-oxoethyl)-3-methyloxirane-2-carboxylate
CID 10081554
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
dimethyl tricosanedioate
CID 12632762
ethyl (2S,3R)-2,3-dimethyloxirane-2-carboxylate
CID 45090035
methyl 11-(3-hydroxy-3-pentyloxiran-2-yl)undecanoate
CID 22404587
methyl tetradecanoate
CID 89052795
methyl heptanoate
CID 7826
methyl heptadecanoate
CID 15609
methyl octadecanoate;methyl octanoate
CID 157178883
diethyl icosanedioate
CID 5058538
dimethyl hexanedioate;λ2-stannane
CID 173290075

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-methoxy-6-oxohexyl)-3-methyloxirane-2-carboxylate?
The IUPAC name of ethyl 2-(6-methoxy-6-oxohexyl)-3-methyloxirane-2-carboxylate (CID 10061059) is ethyl 2-(6-methoxy-6-oxohexyl)-3-methyloxirane-2-carboxylate.
What is the SMILES notation for ethyl 2-(6-methoxy-6-oxohexyl)-3-methyloxirane-2-carboxylate?
The canonical SMILES for ethyl 2-(6-methoxy-6-oxohexyl)-3-methyloxirane-2-carboxylate is CCOC(=O)C1(CCCCCC(=O)OC)OC1C.
What is the InChIKey of ethyl 2-(6-methoxy-6-oxohexyl)-3-methyloxirane-2-carboxylate?
The InChIKey is ASKIQXVLJXNGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5/c1-4-17-12(15)13(10(2)18-13)9-7-5-6-8-11(14)16-3/h10H,4-9H2,1-3H3.
What are the key properties of ethyl 2-(6-methoxy-6-oxohexyl)-3-methyloxirane-2-carboxylate?
ethyl 2-(6-methoxy-6-oxohexyl)-3-methyloxirane-2-carboxylate has a molecular weight of 258.31 g/mol, XLogP of 1.83, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-methoxy-6-oxohexyl)-3-methyloxirane-2-carboxylate is sourced from PubChem (CID 10061059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).