ethyl butanoate;ethyl 2,2-dimethylpropanoate;ethyl propan-2-yl carbonate;methane

C20H42O7 — CID 157484734

IUPACethyl butanoate;ethyl 2,2-dimethylpropanoate;ethyl propan-2-yl carbonate;methane
SMILESC.CCCC(=O)OCC.CCOC(=O)C(C)(C)C.CCOC(=O)OC(C)C
InChIInChI=1S/C7H14O2.C6H12O3.C6H12O2.CH4/c1-5-9-6(8)7(2,3)4;1-4-8-6(7)9-5(2)3;1-3-5-6(7)8-4-2;/h5H2,1-4H3;5H,4H2,1-3H3;3-5H2,1-2H3;1H4
InChIKeyBWOOSXJQGWVGMP-UHFFFAOYSA-N
MW394.55 g/mol
LogP5.15
Rot. Bonds6

About ethyl butanoate;ethyl 2,2-dimethylpropanoate;ethyl propan-2-yl carbonate;methane

ethyl butanoate;ethyl 2,2-dimethylpropanoate;ethyl propan-2-yl carbonate;methane (PubChem CID 157484734) has the molecular formula C20H42O7 and a molecular weight of 394.55 g/mol. Its IUPAC name is ethyl butanoate;ethyl 2,2-dimethylpropanoate;ethyl propan-2-yl carbonate;methane.

Molecular Properties

Compound Nameethyl butanoate;ethyl 2,2-dimethylpropanoate;ethyl propan-2-yl carbonate;methane
PubChem CID157484734
Molecular FormulaC20H42O7
Molecular Weight394.55 g/mol
Exact Mass394.29
IUPAC Nameethyl butanoate;ethyl 2,2-dimethylpropanoate;ethyl propan-2-yl carbonate;methane
SMILESC.CCCC(=O)OCC.CCOC(=O)C(C)(C)C.CCOC(=O)OC(C)C
InChIInChI=1S/C7H14O2.C6H12O3.C6H12O2.CH4/c1-5-9-6(8)7(2,3)4;1-4-8-6(7)9-5(2)3;1-3-5-6(7)8-4-2;/h5H2,1-4H3;5H,4H2,1-3H3;3-5H2,1-2H3;1H4
InChIKeyBWOOSXJQGWVGMP-UHFFFAOYSA-N
XLogP5.15
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.55
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

ethyl (1,2-13C2)butanoate
CID 157463359
ethyl butanoate
CID 7762
1-ethoxycarbonyloxyethyl 2,2-dimethylpropanoate
CID 89402327
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
sodium;butanoyloxymethyl 2,2-dimethylpropanoate;hydride
CID 175483775
ethyl 3-ethoxycarbonyloxy-2,2-dimethylhexanoate
CID 122517339
butane-2,3-dione;ethyl butanoate
CID 158568600
ethyl butanoate;ethyl propanoate
CID 159309203
ethoxycarbonyloxymethyl 2,2-dimethylpropanoate
CID 153463655
5-O-ethyl 1-O-propan-2-yl 2-aminopentanedioate
CID 89267661
triethyl nonane-1,5,5-tricarboxylate
CID 15567677
(3-ethoxy-3-oxopropyl) butanoate
CID 86150326

Frequently Asked Questions

What is the IUPAC name of ethyl butanoate;ethyl 2,2-dimethylpropanoate;ethyl propan-2-yl carbonate;methane?
The IUPAC name of ethyl butanoate;ethyl 2,2-dimethylpropanoate;ethyl propan-2-yl carbonate;methane (CID 157484734) is ethyl butanoate;ethyl 2,2-dimethylpropanoate;ethyl propan-2-yl carbonate;methane.
What is the SMILES notation for ethyl butanoate;ethyl 2,2-dimethylpropanoate;ethyl propan-2-yl carbonate;methane?
The canonical SMILES for ethyl butanoate;ethyl 2,2-dimethylpropanoate;ethyl propan-2-yl carbonate;methane is C.CCCC(=O)OCC.CCOC(=O)C(C)(C)C.CCOC(=O)OC(C)C.
What is the InChIKey of ethyl butanoate;ethyl 2,2-dimethylpropanoate;ethyl propan-2-yl carbonate;methane?
The InChIKey is BWOOSXJQGWVGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2.C6H12O3.C6H12O2.CH4/c1-5-9-6(8)7(2,3)4;1-4-8-6(7)9-5(2)3;1-3-5-6(7)8-4-2;/h5H2,1-4H3;5H,4H2,1-3H3;3-5H2,1-2H3;1H4.
What are the key properties of ethyl butanoate;ethyl 2,2-dimethylpropanoate;ethyl propan-2-yl carbonate;methane?
ethyl butanoate;ethyl 2,2-dimethylpropanoate;ethyl propan-2-yl carbonate;methane has a molecular weight of 394.55 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl butanoate;ethyl 2,2-dimethylpropanoate;ethyl propan-2-yl carbonate;methane is sourced from PubChem (CID 157484734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).