[4-oxo-2,2-bis(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate

C17H20O7 — CID 58769642

IUPAC[4-oxo-2,2-bis(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate
SMILESC=CC(=O)CC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C
InChIInChI=1S/C17H20O7/c1-5-13(18)9-17(10-22-14(19)6-2,11-23-15(20)7-3)12-24-16(21)8-4/h5-8H,1-4,9-12H2
InChIKeyXBXIHNBFHXQODB-UHFFFAOYSA-N
MW336.34 g/mol
LogP1.31
Rot. Bonds12

About [4-oxo-2,2-bis(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate

[4-oxo-2,2-bis(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate (PubChem CID 58769642) has the molecular formula C17H20O7 and a molecular weight of 336.34 g/mol. Its IUPAC name is [4-oxo-2,2-bis(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate.

Molecular Properties

Compound Name[4-oxo-2,2-bis(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate
PubChem CID58769642
Molecular FormulaC17H20O7
Molecular Weight336.34 g/mol
Exact Mass336.12
IUPAC Name[4-oxo-2,2-bis(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate
SMILESC=CC(=O)CC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C
InChIInChI=1S/C17H20O7/c1-5-13(18)9-17(10-22-14(19)6-2,11-23-15(20)7-3)12-24-16(21)8-4/h5-8H,1-4,9-12H2
InChIKeyXBXIHNBFHXQODB-UHFFFAOYSA-N
XLogP1.31
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-oxo-2,2-bis(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate with MolForge

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Related Compounds

[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
[2-Ethyl-4-oxo-2-(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate
CID 58664669
[3-Oxo-2,2-bis(prop-2-enoyloxymethyl)pent-4-enyl] prop-2-enoate
CID 58667460
(2,2-Dimethyl-4-oxohex-5-enyl) prop-2-enoate
CID 58769644
[5-Oxo-2,2-bis(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate
CID 58900824
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
[2-[[2-(Hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-4-oxo-2-(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate
CID 60034515
[2-(Hydroxymethyl)-4-oxo-2-(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate
CID 88553230
2-[2,2-Dimethyl-3-(4-oxohex-5-enoxy)propoxy]ethyl prop-2-enoate
CID 88870433
[2,2-Bis(buta-1,3-dien-2-yloxymethyl)-5-oxohept-6-enyl] prop-2-enoate
CID 89190937

Frequently Asked Questions

What is the IUPAC name of [4-oxo-2,2-bis(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate?
The IUPAC name of [4-oxo-2,2-bis(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate (CID 58769642) is [4-oxo-2,2-bis(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate.
What is the SMILES notation for [4-oxo-2,2-bis(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate?
The canonical SMILES for [4-oxo-2,2-bis(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate is C=CC(=O)CC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C.
What is the InChIKey of [4-oxo-2,2-bis(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate?
The InChIKey is XBXIHNBFHXQODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O7/c1-5-13(18)9-17(10-22-14(19)6-2,11-23-15(20)7-3)12-24-16(21)8-4/h5-8H,1-4,9-12H2.
What are the key properties of [4-oxo-2,2-bis(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate?
[4-oxo-2,2-bis(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate has a molecular weight of 336.34 g/mol, XLogP of 1.31, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-2,2-bis(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate is sourced from PubChem (CID 58769642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).