ethyl 2-methylpropanoate;formic acid

C7H14O4 — CID 175762228

IUPACethyl 2-methylpropanoate;formic acid
SMILESCCOC(=O)C(C)C.O=CO
InChIInChI=1S/C6H12O2.CH2O2/c1-4-8-6(7)5(2)3;2-1-3/h5H,4H2,1-3H3;1H,(H,2,3)
InChIKeyDUAPQOWBZXCBDL-UHFFFAOYSA-N
MW162.18 g/mol
LogP0.91
Rot. Bonds2

About ethyl 2-methylpropanoate;formic acid

ethyl 2-methylpropanoate;formic acid (PubChem CID 175762228) has the molecular formula C7H14O4 and a molecular weight of 162.18 g/mol. Its IUPAC name is ethyl 2-methylpropanoate;formic acid.

Molecular Properties

Compound Nameethyl 2-methylpropanoate;formic acid
PubChem CID175762228
Molecular FormulaC7H14O4
Molecular Weight162.18 g/mol
Exact Mass162.09
IUPAC Nameethyl 2-methylpropanoate;formic acid
SMILESCCOC(=O)C(C)C.O=CO
InChIInChI=1S/C6H12O2.CH2O2/c1-4-8-6(7)5(2)3;2-1-3/h5H,4H2,1-3H3;1H,(H,2,3)
InChIKeyDUAPQOWBZXCBDL-UHFFFAOYSA-N
XLogP0.91
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.18
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methylpropanoate;pentachloro-λ5-stibane
CID 139244131
ethyl 2-methylpropanoate;2-methylpropanehydrazide
CID 159155209
ethyl 2-methylpropanoate;methyl 2-methylpropanoate;2-methylpropanoic acid
CID 157438192
ethyl butanoate;formic acid
CID 160963123
1-O-ethyl 4-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate
CID 46179455
ethyl 2-hydroxy-4-oxobutanoate
CID 78382664
diethyl 2-methylpropanedioate;zirconium
CID 174876844
ethyl acetate;formic acid;propan-2-one;hydrochloride
CID 175279628
ethyl 2,3-dimethylpent-4-enoate
CID 13254527
(3-ethoxy-3-oxopropyl) 2-methylpropanoate
CID 59093040
ethyl acetate;fluoroform;formic acid;methanol
CID 174054036
ethyl 2-hydroxypropanoate;sulfane
CID 162209332

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylpropanoate;formic acid?
The IUPAC name of ethyl 2-methylpropanoate;formic acid (CID 175762228) is ethyl 2-methylpropanoate;formic acid.
What is the SMILES notation for ethyl 2-methylpropanoate;formic acid?
The canonical SMILES for ethyl 2-methylpropanoate;formic acid is CCOC(=O)C(C)C.O=CO.
What is the InChIKey of ethyl 2-methylpropanoate;formic acid?
The InChIKey is DUAPQOWBZXCBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.CH2O2/c1-4-8-6(7)5(2)3;2-1-3/h5H,4H2,1-3H3;1H,(H,2,3).
What are the key properties of ethyl 2-methylpropanoate;formic acid?
ethyl 2-methylpropanoate;formic acid has a molecular weight of 162.18 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylpropanoate;formic acid is sourced from PubChem (CID 175762228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).