[(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate

C12H18O4 — CID 91001649

IUPAC[(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@H](C)[C@@H](C)OC(=O)C(=C)C
InChIInChI=1S/C12H18O4/c1-7(2)11(13)15-9(5)10(6)16-12(14)8(3)4/h9-10H,1,3H2,2,4-6H3/t9-,10-/m1/s1
InChIKeyVOCNPRAPVPFYGG-NXEZZACHSA-N
MW226.27 g/mol
LogP2.00
Rot. Bonds5

About [(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate

[(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate (PubChem CID 91001649) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is [(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
PubChem CID91001649
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name[(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@H](C)[C@@H](C)OC(=O)C(=C)C
InChIInChI=1S/C12H18O4/c1-7(2)11(13)15-9(5)10(6)16-12(14)8(3)4/h9-10H,1,3H2,2,4-6H3/t9-,10-/m1/s1
InChIKeyVOCNPRAPVPFYGG-NXEZZACHSA-N
XLogP2.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.00
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

propan-2-yl 2-methylprop-2-enoate
CID 146421311
benzene;propan-2-yl 2-methylprop-2-enoate
CID 174524984
1-acetyloxyethyl 2-methylprop-2-enoate
CID 18517368
(1-hydroxy-2-methylpropyl) 2-methylprop-2-enoate
CID 54304297
[(2S,4S)-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate
CID 101184166
1-fluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid
CID 150023778
butyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]phosphanium
CID 175290626
3-(methanesulfonamido)butan-2-yl 2-methylprop-2-enoate
CID 139973187
2,2-bis(2-methylprop-2-enoyloxy)acetic acid
CID 56621773
diaminomethyl 2-methylprop-2-enoate
CID 18522879
1-(2-methylprop-2-enoyloxy)ethyl-oxophosphanium
CID 173115892
methanol;2-(2-methylprop-2-enoyloxy)propanoic acid
CID 174868597

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate (CID 91001649) is [(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)O[C@H](C)[C@@H](C)OC(=O)C(=C)C.
What is the InChIKey of [(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate?
The InChIKey is VOCNPRAPVPFYGG-NXEZZACHSA-N. The full InChI is InChI=1S/C12H18O4/c1-7(2)11(13)15-9(5)10(6)16-12(14)8(3)4/h9-10H,1,3H2,2,4-6H3/t9-,10-/m1/s1.
What are the key properties of [(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate?
[(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate has a molecular weight of 226.27 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 91001649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).