[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] but-2-enoate

C13H20O4 — CID 91474787

IUPAC[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] but-2-enoate
SMILESC=C(C)C(=O)OCC(C)(C)COC(=O)C=CC
InChIInChI=1S/C13H20O4/c1-6-7-11(14)16-8-13(4,5)9-17-12(15)10(2)3/h6-7H,2,8-9H2,1,3-5H3
InChIKeyRPQBRGAPRXHLBV-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.25
Rot. Bonds6

About [2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] but-2-enoate

[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] but-2-enoate (PubChem CID 91474787) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is [2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] but-2-enoate.

Molecular Properties

Compound Name[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] but-2-enoate
PubChem CID91474787
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] but-2-enoate
SMILESC=C(C)C(=O)OCC(C)(C)COC(=O)C=CC
InChIInChI=1S/C13H20O4/c1-6-7-11(14)16-8-13(4,5)9-17-12(15)10(2)3/h6-7H,2,8-9H2,1,3-5H3
InChIKeyRPQBRGAPRXHLBV-UHFFFAOYSA-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

[3-[(Z)-but-2-enoyl]oxy-2,2-dimethylpropyl] (Z)-but-2-enoate
CID 151270898
2,2-dimethylpropyl (Z)-but-2-enoate
CID 144512748
[2-(3-chloroprop-2-enoyloxymethyl)-3-hydroxy-2-methylpropyl] 2-methylprop-2-enoate
CID 88836789
ethyl (E)-but-2-enoate;methyl 2-methylprop-2-enoate
CID 18785000
[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 2-acetyloxy-2-methylpropanoate
CID 118546550
[2-(but-2-enoyloxymethyl)-3-hydroxy-2-methylpropyl] but-2-enoate
CID 174558198
(2,2-dimethyl-3-prop-2-enoyloxypropyl) prop-2-enoate
CID 16680
2,2,2-trihydroxyethyl 2-methylprop-2-enoate
CID 87642108
[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-[2-methyl-2-(2-methylprop-2-enoyloxymethyl)pentoxy]propyl] 2-methylprop-2-enoate
CID 129094110
[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 2-methyl-2-(2-methylpropanoyloxy)propanoate
CID 88566374
2,2,2-trifluoroethyl 2-methylprop-2-enoate
CID 9608

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] but-2-enoate?
The IUPAC name of [2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] but-2-enoate (CID 91474787) is [2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] but-2-enoate.
What is the SMILES notation for [2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] but-2-enoate?
The canonical SMILES for [2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] but-2-enoate is C=C(C)C(=O)OCC(C)(C)COC(=O)C=CC.
What is the InChIKey of [2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] but-2-enoate?
The InChIKey is RPQBRGAPRXHLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-6-7-11(14)16-8-13(4,5)9-17-12(15)10(2)3/h6-7H,2,8-9H2,1,3-5H3.
What are the key properties of [2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] but-2-enoate?
[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 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 [2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] but-2-enoate is sourced from PubChem (CID 91474787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).