[3-[(Z)-but-2-enoyl]oxy-2,2-dimethylpropyl] (Z)-but-2-enoate

C13H20O4 — CID 151270898

IUPAC[3-[(Z)-but-2-enoyl]oxy-2,2-dimethylpropyl] (Z)-but-2-enoate
SMILESC/C=C\C(=O)OCC(C)(C)COC(=O)/C=C\C
InChIInChI=1S/C13H20O4/c1-5-7-11(14)16-9-13(3,4)10-17-12(15)8-6-2/h5-8H,9-10H2,1-4H3/b7-5-,8-6-
InChIKeyNWILXJOFLGWHFJ-SFECMWDFSA-N
MW240.30 g/mol
LogP2.25
Rot. Bonds6

About [3-[(Z)-but-2-enoyl]oxy-2,2-dimethylpropyl] (Z)-but-2-enoate

[3-[(Z)-but-2-enoyl]oxy-2,2-dimethylpropyl] (Z)-but-2-enoate (PubChem CID 151270898) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is [3-[(Z)-but-2-enoyl]oxy-2,2-dimethylpropyl] (Z)-but-2-enoate.

Molecular Properties

Compound Name[3-[(Z)-but-2-enoyl]oxy-2,2-dimethylpropyl] (Z)-but-2-enoate
PubChem CID151270898
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name[3-[(Z)-but-2-enoyl]oxy-2,2-dimethylpropyl] (Z)-but-2-enoate
SMILESC/C=C\C(=O)OCC(C)(C)COC(=O)/C=C\C
InChIInChI=1S/C13H20O4/c1-5-7-11(14)16-9-13(3,4)10-17-12(15)8-6-2/h5-8H,9-10H2,1-4H3/b7-5-,8-6-
InChIKeyNWILXJOFLGWHFJ-SFECMWDFSA-N
XLogP2.25
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 ≤ 52.25
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

2,2-dimethylpropyl (Z)-but-2-enoate
CID 144512748
[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] but-2-enoate
CID 91474787
[2-(but-2-enoyloxymethyl)-3-hydroxy-2-methylpropyl] but-2-enoate
CID 174558198
[3-[[4,6-bis[bis(3-but-2-enoyloxy-2,2-dimethylpropyl)amino]-1,3,5-triazin-2-yl]-(3-but-2-enoyloxy-2,2-dimethylpropyl)amino]-2,2-dimethylpropyl] but-2-enoate
CID 173435796
(2,2-dimethyl-3-prop-2-enoyloxypropyl) prop-2-enoate
CID 16680
bis(2,2-dimethylpropyl) (Z)-but-2-enedioate
CID 87865540
ethyl (E)-but-2-enoate;methanamine
CID 88817268
[(3S)-2,2,3,4,4,4-hexafluorobutyl] (E)-but-2-enoate
CID 98041605
[3-[(Z)-but-2-enoyl]oxy-2-[[(Z)-but-2-enoyl]oxymethyl]propyl] (Z)-but-2-enoate
CID 101312278
2-[(E)-but-2-enoyl]oxyethyl (E)-but-2-enoate;ethane-1,2-diol
CID 87089825
[3-[(2E,4E)-hexa-2,4-dienoyl]oxy-2-[[3-[(2E,4E)-hexa-2,4-dienoyl]oxy-2,2-bis[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]propoxy]methyl]-2-[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]propyl] (2E,4E)-hexa-2,4-dienoate
CID 141046794
(3-methoxy-3-methylbutyl) but-2-enoate
CID 161484062

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-but-2-enoyl]oxy-2,2-dimethylpropyl] (Z)-but-2-enoate?
The IUPAC name of [3-[(Z)-but-2-enoyl]oxy-2,2-dimethylpropyl] (Z)-but-2-enoate (CID 151270898) is [3-[(Z)-but-2-enoyl]oxy-2,2-dimethylpropyl] (Z)-but-2-enoate.
What is the SMILES notation for [3-[(Z)-but-2-enoyl]oxy-2,2-dimethylpropyl] (Z)-but-2-enoate?
The canonical SMILES for [3-[(Z)-but-2-enoyl]oxy-2,2-dimethylpropyl] (Z)-but-2-enoate is C/C=C\C(=O)OCC(C)(C)COC(=O)/C=C\C.
What is the InChIKey of [3-[(Z)-but-2-enoyl]oxy-2,2-dimethylpropyl] (Z)-but-2-enoate?
The InChIKey is NWILXJOFLGWHFJ-SFECMWDFSA-N. The full InChI is InChI=1S/C13H20O4/c1-5-7-11(14)16-9-13(3,4)10-17-12(15)8-6-2/h5-8H,9-10H2,1-4H3/b7-5-,8-6-.
What are the key properties of [3-[(Z)-but-2-enoyl]oxy-2,2-dimethylpropyl] (Z)-but-2-enoate?
[3-[(Z)-but-2-enoyl]oxy-2,2-dimethylpropyl] (Z)-but-2-enoate has a molecular weight of 240.30 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-but-2-enoyl]oxy-2,2-dimethylpropyl] (Z)-but-2-enoate is sourced from PubChem (CID 151270898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).