methyl 2-cyano-2-ethyl-4-methoxycarbonyloxy-3,4-dimethylheptanoate

C15H25NO5 — CID 134970658

IUPACmethyl 2-cyano-2-ethyl-4-methoxycarbonyloxy-3,4-dimethylheptanoate
SMILESCCCC(C)(OC(=O)OC)C(C)C(C#N)(CC)C(=O)OC
InChIInChI=1S/C15H25NO5/c1-7-9-14(4,21-13(18)20-6)11(3)15(8-2,10-16)12(17)19-5/h11H,7-9H2,1-6H3
InChIKeyDCDHYOKZGWASOM-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.06
Rot. Bonds7

About methyl 2-cyano-2-ethyl-4-methoxycarbonyloxy-3,4-dimethylheptanoate

methyl 2-cyano-2-ethyl-4-methoxycarbonyloxy-3,4-dimethylheptanoate (PubChem CID 134970658) has the molecular formula C15H25NO5 and a molecular weight of 299.37 g/mol. Its IUPAC name is methyl 2-cyano-2-ethyl-4-methoxycarbonyloxy-3,4-dimethylheptanoate.

Molecular Properties

Compound Namemethyl 2-cyano-2-ethyl-4-methoxycarbonyloxy-3,4-dimethylheptanoate
PubChem CID134970658
Molecular FormulaC15H25NO5
Molecular Weight299.37 g/mol
Exact Mass299.17
IUPAC Namemethyl 2-cyano-2-ethyl-4-methoxycarbonyloxy-3,4-dimethylheptanoate
SMILESCCCC(C)(OC(=O)OC)C(C)C(C#N)(CC)C(=O)OC
InChIInChI=1S/C15H25NO5/c1-7-9-14(4,21-13(18)20-6)11(3)15(8-2,10-16)12(17)19-5/h11H,7-9H2,1-6H3
InChIKeyDCDHYOKZGWASOM-UHFFFAOYSA-N
XLogP3.06
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-2-ethyl-4-methoxycarbonyloxy-3,4-dimethylheptanoate?
The IUPAC name of methyl 2-cyano-2-ethyl-4-methoxycarbonyloxy-3,4-dimethylheptanoate (CID 134970658) is methyl 2-cyano-2-ethyl-4-methoxycarbonyloxy-3,4-dimethylheptanoate.
What is the SMILES notation for methyl 2-cyano-2-ethyl-4-methoxycarbonyloxy-3,4-dimethylheptanoate?
The canonical SMILES for methyl 2-cyano-2-ethyl-4-methoxycarbonyloxy-3,4-dimethylheptanoate is CCCC(C)(OC(=O)OC)C(C)C(C#N)(CC)C(=O)OC.
What is the InChIKey of methyl 2-cyano-2-ethyl-4-methoxycarbonyloxy-3,4-dimethylheptanoate?
The InChIKey is DCDHYOKZGWASOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO5/c1-7-9-14(4,21-13(18)20-6)11(3)15(8-2,10-16)12(17)19-5/h11H,7-9H2,1-6H3.
What are the key properties of methyl 2-cyano-2-ethyl-4-methoxycarbonyloxy-3,4-dimethylheptanoate?
methyl 2-cyano-2-ethyl-4-methoxycarbonyloxy-3,4-dimethylheptanoate has a molecular weight of 299.37 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-2-ethyl-4-methoxycarbonyloxy-3,4-dimethylheptanoate is sourced from PubChem (CID 134970658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).