ethyl 3,3-dimethylbutanoate;methane

C9H20O2 — CID 167622566

IUPACethyl 3,3-dimethylbutanoate;methane
SMILESC.CCOC(=O)CC(C)(C)C
InChIInChI=1S/C8H16O2.CH4/c1-5-10-7(9)6-8(2,3)4;/h5-6H2,1-4H3;1H4
InChIKeyMQMYETPWVLBRNV-UHFFFAOYSA-N
MW160.26 g/mol
LogP2.62
Rot. Bonds2

About ethyl 3,3-dimethylbutanoate;methane

ethyl 3,3-dimethylbutanoate;methane (PubChem CID 167622566) has the molecular formula C9H20O2 and a molecular weight of 160.26 g/mol. Its IUPAC name is ethyl 3,3-dimethylbutanoate;methane.

Molecular Properties

Compound Nameethyl 3,3-dimethylbutanoate;methane
PubChem CID167622566
Molecular FormulaC9H20O2
Molecular Weight160.26 g/mol
Exact Mass160.15
IUPAC Nameethyl 3,3-dimethylbutanoate;methane
SMILESC.CCOC(=O)CC(C)(C)C
InChIInChI=1S/C8H16O2.CH4/c1-5-10-7(9)6-8(2,3)4;/h5-6H2,1-4H3;1H4
InChIKeyMQMYETPWVLBRNV-UHFFFAOYSA-N
XLogP2.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.26
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

diethyl (2R)-2-hydroxy-2-methylbutanedioate
CID 12732542
2-(2-ethoxy-2-oxoethyl)-2-methylpropanedioic acid
CID 174526712
triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 6506
ethyl 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butanoate
CID 170871932
ethyl 3-tert-butyl-3-methylhexanoate
CID 134987959
ethyl propanoate;methane
CID 161360642
tert-butyl 3,3-dimethylbutanoate;methane
CID 161060184
potassium (4-ethoxy-2-methyl-4-oxobutan-2-yl)-trifluoroboranuide
CID 170906969
4-O-[2-(3,3-dimethylbutanoyloxy)-2-oxoethyl] 1-O-ethyl but-2-enedioate
CID 91262024
ethyl 5,5,5-trifluoro-3-hydroxy-3-methylpentanoate
CID 139414606
ethyl 3-methyl-3-(propylamino)butanoate
CID 65236098
propan-2-one;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 21254515

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dimethylbutanoate;methane?
The IUPAC name of ethyl 3,3-dimethylbutanoate;methane (CID 167622566) is ethyl 3,3-dimethylbutanoate;methane.
What is the SMILES notation for ethyl 3,3-dimethylbutanoate;methane?
The canonical SMILES for ethyl 3,3-dimethylbutanoate;methane is C.CCOC(=O)CC(C)(C)C.
What is the InChIKey of ethyl 3,3-dimethylbutanoate;methane?
The InChIKey is MQMYETPWVLBRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2.CH4/c1-5-10-7(9)6-8(2,3)4;/h5-6H2,1-4H3;1H4.
What are the key properties of ethyl 3,3-dimethylbutanoate;methane?
ethyl 3,3-dimethylbutanoate;methane has a molecular weight of 160.26 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dimethylbutanoate;methane is sourced from PubChem (CID 167622566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).