methyl 3-methylbutanoate;2-methylprop-2-enoic acid

C10H18O4 — CID 174979743

IUPACmethyl 3-methylbutanoate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.COC(=O)CC(C)C
InChIInChI=1S/C6H12O2.C4H6O2/c1-5(2)4-6(7)8-3;1-3(2)4(5)6/h5H,4H2,1-3H3;1H2,2H3,(H,5,6)
InChIKeyLBHIAZQQECPTLJ-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.85
Rot. Bonds3

About methyl 3-methylbutanoate;2-methylprop-2-enoic acid

methyl 3-methylbutanoate;2-methylprop-2-enoic acid (PubChem CID 174979743) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is methyl 3-methylbutanoate;2-methylprop-2-enoic acid.

Molecular Properties

Compound Namemethyl 3-methylbutanoate;2-methylprop-2-enoic acid
PubChem CID174979743
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Namemethyl 3-methylbutanoate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.COC(=O)CC(C)C
InChIInChI=1S/C6H12O2.C4H6O2/c1-5(2)4-6(7)8-3;1-3(2)4(5)6/h5H,4H2,1-3H3;1H2,2H3,(H,5,6)
InChIKeyLBHIAZQQECPTLJ-UHFFFAOYSA-N
XLogP1.85
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

azane;methyl 3-methylbutanoate;hydrochloride
CID 175434492
2-(2-methoxy-2-oxoethyl)-3-methylbut-3-enoic acid
CID 123559555
methyl 3-(hydroxyamino)butanoate
CID 103282672
(2R)-4-methoxy-2-methyl-4-oxobutanoic acid
CID 6398856
sodium;ethene;4-methyl-2-methylidenepentanoate;2-methylprop-2-enoic acid
CID 23674257
methyl carbamate;2-methylprop-2-enoic acid
CID 118388900
methyl 3,4-dimethylpentanoate
CID 554058
methyl 3-methyl-5-oxohexanoate
CID 13198405
methyl (3R,4S)-3,4-dimethyl-5-oxohexanoate
CID 170849534
methyl 3-methylbutanoate;oxolane-3,4-diol
CID 157040371
acetic acid;methyl (3S)-3-amino-4-methylpentanoate
CID 119081529
dimethyl 2-(2-methylprop-2-enoyloxy)butanedioate
CID 89116228

Frequently Asked Questions

What is the IUPAC name of methyl 3-methylbutanoate;2-methylprop-2-enoic acid?
The IUPAC name of methyl 3-methylbutanoate;2-methylprop-2-enoic acid (CID 174979743) is methyl 3-methylbutanoate;2-methylprop-2-enoic acid.
What is the SMILES notation for methyl 3-methylbutanoate;2-methylprop-2-enoic acid?
The canonical SMILES for methyl 3-methylbutanoate;2-methylprop-2-enoic acid is C=C(C)C(=O)O.COC(=O)CC(C)C.
What is the InChIKey of methyl 3-methylbutanoate;2-methylprop-2-enoic acid?
The InChIKey is LBHIAZQQECPTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.C4H6O2/c1-5(2)4-6(7)8-3;1-3(2)4(5)6/h5H,4H2,1-3H3;1H2,2H3,(H,5,6).
What are the key properties of methyl 3-methylbutanoate;2-methylprop-2-enoic acid?
methyl 3-methylbutanoate;2-methylprop-2-enoic acid has a molecular weight of 202.25 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methylbutanoate;2-methylprop-2-enoic acid is sourced from PubChem (CID 174979743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).