methyl 3-methylbutanoate;2-methylpropyl (E)-but-2-enoate

C14H26O4 — CID 118610239

IUPACmethyl 3-methylbutanoate;2-methylpropyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(C)C.COC(=O)CC(C)C
InChIInChI=1S/C8H14O2.C6H12O2/c1-4-5-8(9)10-6-7(2)3;1-5(2)4-6(7)8-3/h4-5,7H,6H2,1-3H3;5H,4H2,1-3H3/b5-4+;
InChIKeyVVRMEWPVWMSQEG-FXRZFVDSSA-N
MW258.36 g/mol
LogP2.97
Rot. Bonds5

About methyl 3-methylbutanoate;2-methylpropyl (E)-but-2-enoate

methyl 3-methylbutanoate;2-methylpropyl (E)-but-2-enoate (PubChem CID 118610239) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is methyl 3-methylbutanoate;2-methylpropyl (E)-but-2-enoate.

Molecular Properties

Compound Namemethyl 3-methylbutanoate;2-methylpropyl (E)-but-2-enoate
PubChem CID118610239
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Namemethyl 3-methylbutanoate;2-methylpropyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(C)C.COC(=O)CC(C)C
InChIInChI=1S/C8H14O2.C6H12O2/c1-4-5-8(9)10-6-7(2)3;1-5(2)4-6(7)8-3/h4-5,7H,6H2,1-3H3;5H,4H2,1-3H3/b5-4+;
InChIKeyVVRMEWPVWMSQEG-FXRZFVDSSA-N
XLogP2.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[(Z)-but-2-enoyl]oxy-2-[[(Z)-but-2-enoyl]oxymethyl]propyl] (Z)-but-2-enoate
CID 101312278
azane;methyl 3-methylbutanoate;hydrochloride
CID 175434492
2-methylpropyl 3-methoxyprop-2-enoate
CID 74018999
3-methylbutyl (Z)-but-2-enoate
CID 93481892
2-prop-2-enoyloxypropyl (E)-but-2-enoate
CID 174502403
cadmium(2+);bis((Z)-4-(2-methylpropoxy)-4-oxobut-2-enoate)
CID 102058822
[3-hydroxy-2-(hydroxymethyl)propyl] (Z)-but-2-enoate
CID 101312274
2-methylpropyl (E)-3-(2-methylpropoxy)prop-2-enoate
CID 22463383
2-[[(E)-but-2-enoyl]oxymethyl]but-3-enyl (E)-but-2-enoate
CID 59047487
2-methylpropyl 2-methylpropanoate;propan-2-yl 3-methylbutanoate
CID 167651922
dimethyl 2-[2-(1,4-dimethoxy-1,4-dioxobutan-2-yl)iminoethylideneamino]butanedioate
CID 101269245
methyl 3-methylbutanoate;2-methylprop-2-enoic acid
CID 174979743

Frequently Asked Questions

What is the IUPAC name of methyl 3-methylbutanoate;2-methylpropyl (E)-but-2-enoate?
The IUPAC name of methyl 3-methylbutanoate;2-methylpropyl (E)-but-2-enoate (CID 118610239) is methyl 3-methylbutanoate;2-methylpropyl (E)-but-2-enoate.
What is the SMILES notation for methyl 3-methylbutanoate;2-methylpropyl (E)-but-2-enoate?
The canonical SMILES for methyl 3-methylbutanoate;2-methylpropyl (E)-but-2-enoate is C/C=C/C(=O)OCC(C)C.COC(=O)CC(C)C.
What is the InChIKey of methyl 3-methylbutanoate;2-methylpropyl (E)-but-2-enoate?
The InChIKey is VVRMEWPVWMSQEG-FXRZFVDSSA-N. The full InChI is InChI=1S/C8H14O2.C6H12O2/c1-4-5-8(9)10-6-7(2)3;1-5(2)4-6(7)8-3/h4-5,7H,6H2,1-3H3;5H,4H2,1-3H3/b5-4+;.
What are the key properties of methyl 3-methylbutanoate;2-methylpropyl (E)-but-2-enoate?
methyl 3-methylbutanoate;2-methylpropyl (E)-but-2-enoate has a molecular weight of 258.36 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methylbutanoate;2-methylpropyl (E)-but-2-enoate is sourced from PubChem (CID 118610239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).