2,2-bis(prop-2-enoyloxymethyl)butyl butanoate;4-oxohex-5-enyl butanoate

C26H40O9 — CID 91381358

IUPAC2,2-bis(prop-2-enoyloxymethyl)butyl butanoate;4-oxohex-5-enyl butanoate
SMILESC=CC(=O)CCCOC(=O)CCC.C=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)CCC
InChIInChI=1S/C16H24O6.C10H16O3/c1-5-9-15(19)22-12-16(8-4,10-20-13(17)6-2)11-21-14(18)7-3;1-3-6-10(12)13-8-5-7-9(11)4-2/h6-7H,2-3,5,8-12H2,1,4H3;4H,2-3,5-8H2,1H3
InChIKeyLHJIOVIHBLZEIA-UHFFFAOYSA-N
MW496.60 g/mol
LogP4.05
Rot. Bonds18

About 2,2-bis(prop-2-enoyloxymethyl)butyl butanoate;4-oxohex-5-enyl butanoate

2,2-bis(prop-2-enoyloxymethyl)butyl butanoate;4-oxohex-5-enyl butanoate (PubChem CID 91381358) has the molecular formula C26H40O9 and a molecular weight of 496.60 g/mol. Its IUPAC name is 2,2-bis(prop-2-enoyloxymethyl)butyl butanoate;4-oxohex-5-enyl butanoate.

Molecular Properties

Compound Name2,2-bis(prop-2-enoyloxymethyl)butyl butanoate;4-oxohex-5-enyl butanoate
PubChem CID91381358
Molecular FormulaC26H40O9
Molecular Weight496.60 g/mol
Exact Mass496.27
IUPAC Name2,2-bis(prop-2-enoyloxymethyl)butyl butanoate;4-oxohex-5-enyl butanoate
SMILESC=CC(=O)CCCOC(=O)CCC.C=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)CCC
InChIInChI=1S/C16H24O6.C10H16O3/c1-5-9-15(19)22-12-16(8-4,10-20-13(17)6-2)11-21-14(18)7-3;1-3-6-10(12)13-8-5-7-9(11)4-2/h6-7H,2-3,5,8-12H2,1,4H3;4H,2-3,5-8H2,1H3
InChIKeyLHJIOVIHBLZEIA-UHFFFAOYSA-N
XLogP4.05
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2,2-Bis(4,6-dioxohex-5-enoyloxymethyl)butyl 4,6-dioxohex-5-enoate
CID 134921771
[3-Ethyl-7-methyl-7-(2-oxobut-3-enyl)-1,5-dioxocan-3-yl]methyl prop-2-enoate
CID 20645981
4-Prop-2-enoyloxybutyl 2,2-dimethyl-4-oxohex-5-enoate
CID 58319692
[3-Prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] 4-oxopentanoate
CID 58444277
[3-Prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propyl] 4-oxopentanoate
CID 58520409
[2-Ethyl-4-oxo-2-(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate
CID 58664669
[4-Oxo-2,2-bis(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate
CID 58769642
(2,2-Dimethyl-4-oxohex-5-enyl) prop-2-enoate
CID 58769644
[2-[[3-Oxo-2,2-bis(prop-2-enoyloxymethyl)pent-4-enoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 59167344
3-[2-(4-Oxohex-5-enylperoxymethyl)-2-(3-prop-2-enoyloxypropoxymethyl)butoxy]propyl prop-2-enoate
CID 59372755
1-[2,2-Dimethyl-3-(2-methyl-4-oxohex-5-enoxy)propoxy]propan-2-yl prop-2-enoate
CID 59499819
6-[2,2-Bis(4-oxohex-5-enoxymethyl)butoxy]hex-1-en-3-one
CID 59769055

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(prop-2-enoyloxymethyl)butyl butanoate;4-oxohex-5-enyl butanoate?
The IUPAC name of 2,2-bis(prop-2-enoyloxymethyl)butyl butanoate;4-oxohex-5-enyl butanoate (CID 91381358) is 2,2-bis(prop-2-enoyloxymethyl)butyl butanoate;4-oxohex-5-enyl butanoate.
What is the SMILES notation for 2,2-bis(prop-2-enoyloxymethyl)butyl butanoate;4-oxohex-5-enyl butanoate?
The canonical SMILES for 2,2-bis(prop-2-enoyloxymethyl)butyl butanoate;4-oxohex-5-enyl butanoate is C=CC(=O)CCCOC(=O)CCC.C=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)CCC.
What is the InChIKey of 2,2-bis(prop-2-enoyloxymethyl)butyl butanoate;4-oxohex-5-enyl butanoate?
The InChIKey is LHJIOVIHBLZEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O6.C10H16O3/c1-5-9-15(19)22-12-16(8-4,10-20-13(17)6-2)11-21-14(18)7-3;1-3-6-10(12)13-8-5-7-9(11)4-2/h6-7H,2-3,5,8-12H2,1,4H3;4H,2-3,5-8H2,1H3.
What are the key properties of 2,2-bis(prop-2-enoyloxymethyl)butyl butanoate;4-oxohex-5-enyl butanoate?
2,2-bis(prop-2-enoyloxymethyl)butyl butanoate;4-oxohex-5-enyl butanoate has a molecular weight of 496.60 g/mol, XLogP of 4.05, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(prop-2-enoyloxymethyl)butyl butanoate;4-oxohex-5-enyl butanoate is sourced from PubChem (CID 91381358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).