2,2-bis(prop-2-enoyloxymethyl)butyl 2,2-dimethyl-3-prop-2-enoyloxypropanoate

C20H28O8 — CID 90842874

IUPAC2,2-bis(prop-2-enoyloxymethyl)butyl 2,2-dimethyl-3-prop-2-enoyloxypropanoate
SMILESC=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C(C)(C)COC(=O)C=C
InChIInChI=1S/C20H28O8/c1-7-15(21)25-11-19(5,6)18(24)28-14-20(10-4,12-26-16(22)8-2)13-27-17(23)9-3/h7-9H,1-3,10-14H2,4-6H3
InChIKeyGDQPBWCJYXTPOV-UHFFFAOYSA-N
MW396.44 g/mol
LogP2.14
Rot. Bonds13

About 2,2-bis(prop-2-enoyloxymethyl)butyl 2,2-dimethyl-3-prop-2-enoyloxypropanoate

2,2-bis(prop-2-enoyloxymethyl)butyl 2,2-dimethyl-3-prop-2-enoyloxypropanoate (PubChem CID 90842874) has the molecular formula C20H28O8 and a molecular weight of 396.44 g/mol. Its IUPAC name is 2,2-bis(prop-2-enoyloxymethyl)butyl 2,2-dimethyl-3-prop-2-enoyloxypropanoate.

Molecular Properties

Compound Name2,2-bis(prop-2-enoyloxymethyl)butyl 2,2-dimethyl-3-prop-2-enoyloxypropanoate
PubChem CID90842874
Molecular FormulaC20H28O8
Molecular Weight396.44 g/mol
Exact Mass396.18
IUPAC Name2,2-bis(prop-2-enoyloxymethyl)butyl 2,2-dimethyl-3-prop-2-enoyloxypropanoate
SMILESC=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C(C)(C)COC(=O)C=C
InChIInChI=1S/C20H28O8/c1-7-15(21)25-11-19(5,6)18(24)28-14-20(10-4,12-26-16(22)8-2)13-27-17(23)9-3/h7-9H,1-3,10-14H2,4-6H3
InChIKeyGDQPBWCJYXTPOV-UHFFFAOYSA-N
XLogP2.14
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;methane;4-prop-2-enoyloxybutyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate
CID 161238542
bis[2,2-bis(prop-2-enoyloxymethyl)butyl] (E)-hex-3-enedioate
CID 170682315
2,2-bis(prop-2-enoyloxymethyl)butyl but-3-enoate
CID 166944180
(2,2-dimethyl-3-prop-2-enoyloxypropyl) prop-2-enoate
CID 16680
bis[2,2-bis(prop-2-enoyloxymethyl)butyl] cyclohexane-1,4-dicarboxylate
CID 170682343
2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;hepta-2,5-dienediamide
CID 90247760
boranuide;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 161197836
2,2-dimethylbutyl prop-2-enoate;methanediol
CID 143956030
3-prop-2-enoyloxypropyl 2,2-dimethylbutanoate
CID 23396729
[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]phosphonic acid
CID 58664670
(2-amino-2-ethylbutyl) prop-2-enoate
CID 57112910
ethane-1,2-diamine;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 131736476

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(prop-2-enoyloxymethyl)butyl 2,2-dimethyl-3-prop-2-enoyloxypropanoate?
The IUPAC name of 2,2-bis(prop-2-enoyloxymethyl)butyl 2,2-dimethyl-3-prop-2-enoyloxypropanoate (CID 90842874) is 2,2-bis(prop-2-enoyloxymethyl)butyl 2,2-dimethyl-3-prop-2-enoyloxypropanoate.
What is the SMILES notation for 2,2-bis(prop-2-enoyloxymethyl)butyl 2,2-dimethyl-3-prop-2-enoyloxypropanoate?
The canonical SMILES for 2,2-bis(prop-2-enoyloxymethyl)butyl 2,2-dimethyl-3-prop-2-enoyloxypropanoate is C=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C(C)(C)COC(=O)C=C.
What is the InChIKey of 2,2-bis(prop-2-enoyloxymethyl)butyl 2,2-dimethyl-3-prop-2-enoyloxypropanoate?
The InChIKey is GDQPBWCJYXTPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O8/c1-7-15(21)25-11-19(5,6)18(24)28-14-20(10-4,12-26-16(22)8-2)13-27-17(23)9-3/h7-9H,1-3,10-14H2,4-6H3.
What are the key properties of 2,2-bis(prop-2-enoyloxymethyl)butyl 2,2-dimethyl-3-prop-2-enoyloxypropanoate?
2,2-bis(prop-2-enoyloxymethyl)butyl 2,2-dimethyl-3-prop-2-enoyloxypropanoate has a molecular weight of 396.44 g/mol, XLogP of 2.14, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(prop-2-enoyloxymethyl)butyl 2,2-dimethyl-3-prop-2-enoyloxypropanoate is sourced from PubChem (CID 90842874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).