ethane;ethyl 3,3-dimethyl-5-oxohexanoate

C12H24O3 — CID 143530712

IUPACethane;ethyl 3,3-dimethyl-5-oxohexanoate
SMILESCC.CCOC(=O)CC(C)(C)CC(C)=O
InChIInChI=1S/C10H18O3.C2H6/c1-5-13-9(12)7-10(3,4)6-8(2)11;1-2/h5-7H2,1-4H3;1-2H3
InChIKeyBQIRBOOQNTVYEU-UHFFFAOYSA-N
MW216.32 g/mol
LogP2.97
Rot. Bonds5

About ethane;ethyl 3,3-dimethyl-5-oxohexanoate

ethane;ethyl 3,3-dimethyl-5-oxohexanoate (PubChem CID 143530712) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is ethane;ethyl 3,3-dimethyl-5-oxohexanoate.

Molecular Properties

Compound Nameethane;ethyl 3,3-dimethyl-5-oxohexanoate
PubChem CID143530712
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Nameethane;ethyl 3,3-dimethyl-5-oxohexanoate
SMILESCC.CCOC(=O)CC(C)(C)CC(C)=O
InChIInChI=1S/C10H18O3.C2H6/c1-5-13-9(12)7-10(3,4)6-8(2)11;1-2/h5-7H2,1-4H3;1-2H3
InChIKeyBQIRBOOQNTVYEU-UHFFFAOYSA-N
XLogP2.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 3,3-dimethyl-5-oxohexanoate?
The IUPAC name of ethane;ethyl 3,3-dimethyl-5-oxohexanoate (CID 143530712) is ethane;ethyl 3,3-dimethyl-5-oxohexanoate.
What is the SMILES notation for ethane;ethyl 3,3-dimethyl-5-oxohexanoate?
The canonical SMILES for ethane;ethyl 3,3-dimethyl-5-oxohexanoate is CC.CCOC(=O)CC(C)(C)CC(C)=O.
What is the InChIKey of ethane;ethyl 3,3-dimethyl-5-oxohexanoate?
The InChIKey is BQIRBOOQNTVYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3.C2H6/c1-5-13-9(12)7-10(3,4)6-8(2)11;1-2/h5-7H2,1-4H3;1-2H3.
What are the key properties of ethane;ethyl 3,3-dimethyl-5-oxohexanoate?
ethane;ethyl 3,3-dimethyl-5-oxohexanoate has a molecular weight of 216.32 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 3,3-dimethyl-5-oxohexanoate is sourced from PubChem (CID 143530712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).