ethyl 3-methyl-2-[(Z)-2-methylbut-2-enoyl]oxybutanoate

C12H20O4 — CID 173476310

IUPACethyl 3-methyl-2-[(Z)-2-methylbut-2-enoyl]oxybutanoate
SMILESC/C=C(/C)C(=O)OC(C(=O)OCC)C(C)C
InChIInChI=1S/C12H20O4/c1-6-9(5)11(13)16-10(8(3)4)12(14)15-7-2/h6,8,10H,7H2,1-5H3/b9-6-
InChIKeyQHHSXDYWYYMJAM-TWGQIWQCSA-N
MW228.29 g/mol
LogP2.08
Rot. Bonds5

About ethyl 3-methyl-2-[(Z)-2-methylbut-2-enoyl]oxybutanoate

ethyl 3-methyl-2-[(Z)-2-methylbut-2-enoyl]oxybutanoate (PubChem CID 173476310) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is ethyl 3-methyl-2-[(Z)-2-methylbut-2-enoyl]oxybutanoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-[(Z)-2-methylbut-2-enoyl]oxybutanoate
PubChem CID173476310
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nameethyl 3-methyl-2-[(Z)-2-methylbut-2-enoyl]oxybutanoate
SMILESC/C=C(/C)C(=O)OC(C(=O)OCC)C(C)C
InChIInChI=1S/C12H20O4/c1-6-9(5)11(13)16-10(8(3)4)12(14)15-7-2/h6,8,10H,7H2,1-5H3/b9-6-
InChIKeyQHHSXDYWYYMJAM-TWGQIWQCSA-N
XLogP2.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.08
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

ethyl 3-methyl-2-[(E)-2-sulfanylbut-2-enoyl]oxybutanoate
CID 173476311
(1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-hept-3-enoate
CID 58337417
1-hydroxypropyl 2-methylbut-2-enoate
CID 174401759
(1-ethoxy-3-methyl-1-oxobutan-2-yl) dodecanoate
CID 58052162
(1-ethoxy-3-methyl-1-oxobutan-2-yl) octanoate
CID 58096719
diethyl (2R,3R)-2-acetyloxy-3-bromobutanedioate
CID 71299204
1-[(E)-2-methylbut-2-enoyl]oxyethylphosphonic acid
CID 142670732
ethyl 2-(4-bromophenoxy)-3-methylbutanoate
CID 53269458
ethyl 2-acetyloxy-3-methyl-4-oxobutanoate
CID 54473881
ethyl (2R,3S)-3-hydroxy-2-methylbutanoate
CID 642623
1-acetyloxyethyl (E)-2-methylbut-2-enoate
CID 87922241
ethyl (E)-4-(dimethylamino)-2,5-dimethylhex-2-enoate
CID 88573956

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-[(Z)-2-methylbut-2-enoyl]oxybutanoate?
The IUPAC name of ethyl 3-methyl-2-[(Z)-2-methylbut-2-enoyl]oxybutanoate (CID 173476310) is ethyl 3-methyl-2-[(Z)-2-methylbut-2-enoyl]oxybutanoate.
What is the SMILES notation for ethyl 3-methyl-2-[(Z)-2-methylbut-2-enoyl]oxybutanoate?
The canonical SMILES for ethyl 3-methyl-2-[(Z)-2-methylbut-2-enoyl]oxybutanoate is C/C=C(/C)C(=O)OC(C(=O)OCC)C(C)C.
What is the InChIKey of ethyl 3-methyl-2-[(Z)-2-methylbut-2-enoyl]oxybutanoate?
The InChIKey is QHHSXDYWYYMJAM-TWGQIWQCSA-N. The full InChI is InChI=1S/C12H20O4/c1-6-9(5)11(13)16-10(8(3)4)12(14)15-7-2/h6,8,10H,7H2,1-5H3/b9-6-.
What are the key properties of ethyl 3-methyl-2-[(Z)-2-methylbut-2-enoyl]oxybutanoate?
ethyl 3-methyl-2-[(Z)-2-methylbut-2-enoyl]oxybutanoate has a molecular weight of 228.29 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-[(Z)-2-methylbut-2-enoyl]oxybutanoate is sourced from PubChem (CID 173476310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).