2-[2-methyl-2-[2-(3-oxopent-4-enoxy)ethoxymethyl]-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl prop-2-enoate

C22H34O9 — CID 118198819

IUPAC2-[2-methyl-2-[2-(3-oxopent-4-enoxy)ethoxymethyl]-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl prop-2-enoate
SMILESC=CC(=O)CCOCCOCC(C)(COCCOC(=O)C=C)COCCOC(=O)C=C
InChIInChI=1S/C22H34O9/c1-5-19(23)8-9-26-10-11-27-16-22(4,17-28-12-14-30-20(24)6-2)18-29-13-15-31-21(25)7-3/h5-7H,1-3,8-18H2,4H3
InChIKeySUFKSBLFLHNZSM-UHFFFAOYSA-N
MW442.51 g/mol
LogP1.66
Rot. Bonds21

About 2-[2-methyl-2-[2-(3-oxopent-4-enoxy)ethoxymethyl]-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl prop-2-enoate

2-[2-methyl-2-[2-(3-oxopent-4-enoxy)ethoxymethyl]-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl prop-2-enoate (PubChem CID 118198819) has the molecular formula C22H34O9 and a molecular weight of 442.51 g/mol. Its IUPAC name is 2-[2-methyl-2-[2-(3-oxopent-4-enoxy)ethoxymethyl]-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[2-methyl-2-[2-(3-oxopent-4-enoxy)ethoxymethyl]-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl prop-2-enoate
PubChem CID118198819
Molecular FormulaC22H34O9
Molecular Weight442.51 g/mol
Exact Mass442.22
IUPAC Name2-[2-methyl-2-[2-(3-oxopent-4-enoxy)ethoxymethyl]-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl prop-2-enoate
SMILESC=CC(=O)CCOCCOCC(C)(COCCOC(=O)C=C)COCCOC(=O)C=C
InChIInChI=1S/C22H34O9/c1-5-19(23)8-9-26-10-11-27-16-22(4,17-28-12-14-30-20(24)6-2)18-29-13-15-31-21(25)7-3/h5-7H,1-3,8-18H2,4H3
InChIKeySUFKSBLFLHNZSM-UHFFFAOYSA-N
XLogP1.66
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Butyl prop-2-enoate;ethyl 2-(2-prop-2-enoyloxyethoxymethyl)prop-2-enoate;methyl 2-methylprop-2-enoate
CID 21092716
[1-(2-Methylprop-2-enoyloxy)-4-[6-(2-methylprop-2-enoyloxy)-5-(3-oxobutanoyloxy)hex-1-en-3-yl]oxyhex-5-en-2-yl] 3-oxobutanoate
CID 56637616
2-[2-[2-[2-[2-[2-[2-(2-Prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-oxobutanoate
CID 58340248
[3-Oxo-2,2-bis(prop-2-enoyloxymethyl)pent-4-enyl] prop-2-enoate
CID 58667460
1-[2,2-Dimethyl-3-(2-methyl-3-oxopent-4-enoxy)propoxy]propan-2-yl prop-2-enoate
CID 58769626
2-(2-Methyl-3-oxopent-4-enoxy)propyl prop-2-enoate
CID 58769643
[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
[2,2-Dimethyl-3-(2-methyl-3-oxopent-4-enoxy)propyl] prop-2-enoate
CID 87978019
2-[2,2-Dimethyl-3-(4-oxohex-5-enoxy)propoxy]ethyl prop-2-enoate
CID 88870433
2-[2,3-Bis(3-oxopent-4-enylperoxy)propoxy]ethyl prop-2-enoate
CID 89419358
[2-Methoxy-3-[2-methoxy-3-[2-methoxy-3-(3-prop-2-enoyloxypropanoyloxy)propoxy]propoxy]propyl] butanoate
CID 89742359
3-[2-(3-Oxobutoxymethyl)-3-(3-prop-2-enoyloxypropoxy)-2-(2-prop-2-enoyloxypropoxymethyl)propoxy]propyl prop-2-enoate
CID 90141070

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-2-[2-(3-oxopent-4-enoxy)ethoxymethyl]-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl prop-2-enoate?
The IUPAC name of 2-[2-methyl-2-[2-(3-oxopent-4-enoxy)ethoxymethyl]-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl prop-2-enoate (CID 118198819) is 2-[2-methyl-2-[2-(3-oxopent-4-enoxy)ethoxymethyl]-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl prop-2-enoate.
What is the SMILES notation for 2-[2-methyl-2-[2-(3-oxopent-4-enoxy)ethoxymethyl]-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl prop-2-enoate?
The canonical SMILES for 2-[2-methyl-2-[2-(3-oxopent-4-enoxy)ethoxymethyl]-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl prop-2-enoate is C=CC(=O)CCOCCOCC(C)(COCCOC(=O)C=C)COCCOC(=O)C=C.
What is the InChIKey of 2-[2-methyl-2-[2-(3-oxopent-4-enoxy)ethoxymethyl]-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl prop-2-enoate?
The InChIKey is SUFKSBLFLHNZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O9/c1-5-19(23)8-9-26-10-11-27-16-22(4,17-28-12-14-30-20(24)6-2)18-29-13-15-31-21(25)7-3/h5-7H,1-3,8-18H2,4H3.
What are the key properties of 2-[2-methyl-2-[2-(3-oxopent-4-enoxy)ethoxymethyl]-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl prop-2-enoate?
2-[2-methyl-2-[2-(3-oxopent-4-enoxy)ethoxymethyl]-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl prop-2-enoate has a molecular weight of 442.51 g/mol, XLogP of 1.66, 21 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-2-[2-(3-oxopent-4-enoxy)ethoxymethyl]-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl prop-2-enoate is sourced from PubChem (CID 118198819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).