[6-oxo-2-(4-oxohex-5-enyl)-2-(prop-2-enoyloxymethyl)oct-7-enyl] prop-2-enoate

C21H28O6 — CID 118181174

IUPAC[6-oxo-2-(4-oxohex-5-enyl)-2-(prop-2-enoyloxymethyl)oct-7-enyl] prop-2-enoate
SMILESC=CC(=O)CCCC(CCCC(=O)C=C)(COC(=O)C=C)COC(=O)C=C
InChIInChI=1S/C21H28O6/c1-5-17(22)11-9-13-21(15-26-19(24)7-3,16-27-20(25)8-4)14-10-12-18(23)6-2/h5-8H,1-4,9-16H2
InChIKeyYMFSLDYZULNWTK-UHFFFAOYSA-N
MW376.45 g/mol
LogP3.28
Rot. Bonds16

About [6-oxo-2-(4-oxohex-5-enyl)-2-(prop-2-enoyloxymethyl)oct-7-enyl] prop-2-enoate

[6-oxo-2-(4-oxohex-5-enyl)-2-(prop-2-enoyloxymethyl)oct-7-enyl] prop-2-enoate (PubChem CID 118181174) has the molecular formula C21H28O6 and a molecular weight of 376.45 g/mol. Its IUPAC name is [6-oxo-2-(4-oxohex-5-enyl)-2-(prop-2-enoyloxymethyl)oct-7-enyl] prop-2-enoate.

Molecular Properties

Compound Name[6-oxo-2-(4-oxohex-5-enyl)-2-(prop-2-enoyloxymethyl)oct-7-enyl] prop-2-enoate
PubChem CID118181174
Molecular FormulaC21H28O6
Molecular Weight376.45 g/mol
Exact Mass376.19
IUPAC Name[6-oxo-2-(4-oxohex-5-enyl)-2-(prop-2-enoyloxymethyl)oct-7-enyl] prop-2-enoate
SMILESC=CC(=O)CCCC(CCCC(=O)C=C)(COC(=O)C=C)COC(=O)C=C
InChIInChI=1S/C21H28O6/c1-5-17(22)11-9-13-21(15-26-19(24)7-3,16-27-20(25)8-4)14-10-12-18(23)6-2/h5-8H,1-4,9-16H2
InChIKeyYMFSLDYZULNWTK-UHFFFAOYSA-N
XLogP3.28
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

boranuide;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 161197836
ethane-1,2-diamine;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 131736476
[5-oxo-2-[[4-(2-oxobut-3-enoxy)-2,2-bis(prop-2-enoyloxymethyl)butoxy]methyl]-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate
CID 58570179
[2,2-bis(hydroxymethyl)-3-prop-2-enoyloxypropyl] prop-2-enoate;[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 159645135
(2,2-dimethyl-3-prop-2-enoyloxypropyl) prop-2-enoate
CID 16680
[2-ethyl-5-methylperoxy-2-(prop-2-enoyloxymethyl)pentyl] prop-2-enoate
CID 121324124
[2,2-bis(prop-2-enoxymethyl)-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 155625651
[2-[[2-(2-oxobut-3-enoxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)-3-[2-[2-[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propoxy]ethoxy]ethoxy]propyl] prop-2-enoate
CID 170037263
[2,2-bis(prop-2-enoyloxymethyl)-3-[3-prop-2-enoyloxy-2-(4-prop-2-enoyloxybutoxymethyl)-2-(6-prop-2-enoyloxyhexanoyloxymethyl)propoxy]propyl] 6-(3-oxopent-4-enoxy)hexanoate
CID 58445533
[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] 4-chloro-4-oxobutanoate
CID 59460256
2,2,2-tri(prop-2-enoyloxy)ethyl prop-2-enoate
CID 19981602
[2,2-bis(6-prop-2-enoyloxyhexanoyloxymethyl)-3-(5-prop-2-enoyloxypentanoyloxy)propyl] 6-prop-2-enoyloxyhexanoate
CID 176640441

Frequently Asked Questions

What is the IUPAC name of [6-oxo-2-(4-oxohex-5-enyl)-2-(prop-2-enoyloxymethyl)oct-7-enyl] prop-2-enoate?
The IUPAC name of [6-oxo-2-(4-oxohex-5-enyl)-2-(prop-2-enoyloxymethyl)oct-7-enyl] prop-2-enoate (CID 118181174) is [6-oxo-2-(4-oxohex-5-enyl)-2-(prop-2-enoyloxymethyl)oct-7-enyl] prop-2-enoate.
What is the SMILES notation for [6-oxo-2-(4-oxohex-5-enyl)-2-(prop-2-enoyloxymethyl)oct-7-enyl] prop-2-enoate?
The canonical SMILES for [6-oxo-2-(4-oxohex-5-enyl)-2-(prop-2-enoyloxymethyl)oct-7-enyl] prop-2-enoate is C=CC(=O)CCCC(CCCC(=O)C=C)(COC(=O)C=C)COC(=O)C=C.
What is the InChIKey of [6-oxo-2-(4-oxohex-5-enyl)-2-(prop-2-enoyloxymethyl)oct-7-enyl] prop-2-enoate?
The InChIKey is YMFSLDYZULNWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O6/c1-5-17(22)11-9-13-21(15-26-19(24)7-3,16-27-20(25)8-4)14-10-12-18(23)6-2/h5-8H,1-4,9-16H2.
What are the key properties of [6-oxo-2-(4-oxohex-5-enyl)-2-(prop-2-enoyloxymethyl)oct-7-enyl] prop-2-enoate?
[6-oxo-2-(4-oxohex-5-enyl)-2-(prop-2-enoyloxymethyl)oct-7-enyl] prop-2-enoate has a molecular weight of 376.45 g/mol, XLogP of 3.28, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-oxo-2-(4-oxohex-5-enyl)-2-(prop-2-enoyloxymethyl)oct-7-enyl] prop-2-enoate is sourced from PubChem (CID 118181174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).