[(2S,4S)-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate

C13H20O4 — CID 101184166

IUPAC[(2S,4S)-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@@H](C)C[C@H](C)OC(=O)C(=C)C
InChIInChI=1S/C13H20O4/c1-8(2)12(14)16-10(5)7-11(6)17-13(15)9(3)4/h10-11H,1,3,7H2,2,4-6H3/t10-,11-/m0/s1
InChIKeyFCNRDKYFFBPNEN-QWRGUYRKSA-N
MW240.30 g/mol
LogP2.39
Rot. Bonds6

About [(2S,4S)-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate

[(2S,4S)-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate (PubChem CID 101184166) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is [(2S,4S)-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(2S,4S)-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate
PubChem CID101184166
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name[(2S,4S)-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@@H](C)C[C@H](C)OC(=O)C(=C)C
InChIInChI=1S/C13H20O4/c1-8(2)12(14)16-10(5)7-11(6)17-13(15)9(3)4/h10-11H,1,3,7H2,2,4-6H3/t10-,11-/m0/s1
InChIKeyFCNRDKYFFBPNEN-QWRGUYRKSA-N
XLogP2.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.39
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

trihydroxy-[2-(2-methylprop-2-enoyloxy)propyl]phosphanium
CID 154142538
[2-methyl-4-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate
CID 19428958
1-[2-(2-methylprop-2-enoyloxy)propoxyperoxy]propan-2-yl 2-methylprop-2-enoate
CID 90187084
propan-2-yl 2-methylprop-2-enoate
CID 146421311
1-(disulfanyl)propan-2-yl 2-methylprop-2-enoate
CID 174221047
[(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
CID 91001649
1-[1-[2-[2-(2-methylprop-2-enoyloxy)propoxy]propoxy]propan-2-yloxy]propan-2-yl 2-methylprop-2-enoate
CID 56999639
2-(2-methylprop-2-enoyloxy)propylphosphonic acid
CID 19789204
2-(2-methylprop-2-enoyloxy)propoxyazanium chloride
CID 19386098
1-[bis[2-(2-methylprop-2-enoyloxy)propoxy]phosphanyloxy]propan-2-yl 2-methylprop-2-enoate
CID 139653960
1-[1-[1-[1-[1-[1-[1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl 2-methylprop-2-enoate
CID 22918055
butanedioic acid;1-hydroxypropan-2-yl 2-methylprop-2-enoate
CID 174487029

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [(2S,4S)-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate (CID 101184166) is [(2S,4S)-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(2S,4S)-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(2S,4S)-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)O[C@@H](C)C[C@H](C)OC(=O)C(=C)C.
What is the InChIKey of [(2S,4S)-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate?
The InChIKey is FCNRDKYFFBPNEN-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H20O4/c1-8(2)12(14)16-10(5)7-11(6)17-13(15)9(3)4/h10-11H,1,3,7H2,2,4-6H3/t10-,11-/m0/s1.
What are the key properties of [(2S,4S)-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate?
[(2S,4S)-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate has a molecular weight of 240.30 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 101184166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).