ethyl 2-methyl-2-(1-methyl-3-oxocyclododecyl)propanoate

C19H34O3 — CID 11130713

IUPACethyl 2-methyl-2-(1-methyl-3-oxocyclododecyl)propanoate
SMILESCCOC(=O)C(C)(C)C1(C)CCCCCCCCCC(=O)C1
InChIInChI=1S/C19H34O3/c1-5-22-17(21)18(2,3)19(4)14-12-10-8-6-7-9-11-13-16(20)15-19/h5-15H2,1-4H3
InChIKeyUDLBMEQWEUFBMA-UHFFFAOYSA-N
MW310.48 g/mol
LogP5.07
Rot. Bonds3

About ethyl 2-methyl-2-(1-methyl-3-oxocyclododecyl)propanoate

ethyl 2-methyl-2-(1-methyl-3-oxocyclododecyl)propanoate (PubChem CID 11130713) has the molecular formula C19H34O3 and a molecular weight of 310.48 g/mol. Its IUPAC name is ethyl 2-methyl-2-(1-methyl-3-oxocyclododecyl)propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-(1-methyl-3-oxocyclododecyl)propanoate
PubChem CID11130713
Molecular FormulaC19H34O3
Molecular Weight310.48 g/mol
Exact Mass310.25
IUPAC Nameethyl 2-methyl-2-(1-methyl-3-oxocyclododecyl)propanoate
SMILESCCOC(=O)C(C)(C)C1(C)CCCCCCCCCC(=O)C1
InChIInChI=1S/C19H34O3/c1-5-22-17(21)18(2,3)19(4)14-12-10-8-6-7-9-11-13-16(20)15-19/h5-15H2,1-4H3
InChIKeyUDLBMEQWEUFBMA-UHFFFAOYSA-N
XLogP5.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.48
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-(1-methyl-3-oxocyclododecyl)propanoate?
The IUPAC name of ethyl 2-methyl-2-(1-methyl-3-oxocyclododecyl)propanoate (CID 11130713) is ethyl 2-methyl-2-(1-methyl-3-oxocyclododecyl)propanoate.
What is the SMILES notation for ethyl 2-methyl-2-(1-methyl-3-oxocyclododecyl)propanoate?
The canonical SMILES for ethyl 2-methyl-2-(1-methyl-3-oxocyclododecyl)propanoate is CCOC(=O)C(C)(C)C1(C)CCCCCCCCCC(=O)C1.
What is the InChIKey of ethyl 2-methyl-2-(1-methyl-3-oxocyclododecyl)propanoate?
The InChIKey is UDLBMEQWEUFBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O3/c1-5-22-17(21)18(2,3)19(4)14-12-10-8-6-7-9-11-13-16(20)15-19/h5-15H2,1-4H3.
What are the key properties of ethyl 2-methyl-2-(1-methyl-3-oxocyclododecyl)propanoate?
ethyl 2-methyl-2-(1-methyl-3-oxocyclododecyl)propanoate has a molecular weight of 310.48 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-(1-methyl-3-oxocyclododecyl)propanoate is sourced from PubChem (CID 11130713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).