pent-4-enyl 2-methyl-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)propanoate

C20H30O8 — CID 102336469

IUPACpent-4-enyl 2-methyl-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)propanoate
SMILESC=CCCCOC(=O)C(C)(COC(=O)CCC(C)=O)COC(=O)CCC(C)=O
InChIInChI=1S/C20H30O8/c1-5-6-7-12-26-19(25)20(4,13-27-17(23)10-8-15(2)21)14-28-18(24)11-9-16(3)22/h5H,1,6-14H2,2-4H3
InChIKeyUSDZYYJIKMFEMS-UHFFFAOYSA-N
MW398.45 g/mol
LogP2.33
Rot. Bonds15

About pent-4-enyl 2-methyl-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)propanoate

pent-4-enyl 2-methyl-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)propanoate (PubChem CID 102336469) has the molecular formula C20H30O8 and a molecular weight of 398.45 g/mol. Its IUPAC name is pent-4-enyl 2-methyl-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)propanoate.

Molecular Properties

Compound Namepent-4-enyl 2-methyl-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)propanoate
PubChem CID102336469
Molecular FormulaC20H30O8
Molecular Weight398.45 g/mol
Exact Mass398.19
IUPAC Namepent-4-enyl 2-methyl-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)propanoate
SMILESC=CCCCOC(=O)C(C)(COC(=O)CCC(C)=O)COC(=O)CCC(C)=O
InChIInChI=1S/C20H30O8/c1-5-6-7-12-26-19(25)20(4,13-27-17(23)10-8-15(2)21)14-28-18(24)11-9-16(3)22/h5H,1,6-14H2,2-4H3
InChIKeyUSDZYYJIKMFEMS-UHFFFAOYSA-N
XLogP2.33
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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
Diethyl 2-(2-oxopropyl)-2-prop-2-enylpropanedioate
CID 101986143
1-O-tert-butyl 2-O,2-O-diethyl pent-4-ene-1,2,2-tricarboxylate
CID 10781552
[2-Methyl-2-[[2-methyl-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)propanoyl]oxymethyl]-3-oxo-3-pent-4-enoxypropyl] 2-methyl-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)propanoate
CID 102336470

Frequently Asked Questions

What is the IUPAC name of pent-4-enyl 2-methyl-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)propanoate?
The IUPAC name of pent-4-enyl 2-methyl-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)propanoate (CID 102336469) is pent-4-enyl 2-methyl-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)propanoate.
What is the SMILES notation for pent-4-enyl 2-methyl-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)propanoate?
The canonical SMILES for pent-4-enyl 2-methyl-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)propanoate is C=CCCCOC(=O)C(C)(COC(=O)CCC(C)=O)COC(=O)CCC(C)=O.
What is the InChIKey of pent-4-enyl 2-methyl-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)propanoate?
The InChIKey is USDZYYJIKMFEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O8/c1-5-6-7-12-26-19(25)20(4,13-27-17(23)10-8-15(2)21)14-28-18(24)11-9-16(3)22/h5H,1,6-14H2,2-4H3.
What are the key properties of pent-4-enyl 2-methyl-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)propanoate?
pent-4-enyl 2-methyl-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)propanoate has a molecular weight of 398.45 g/mol, XLogP of 2.33, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pent-4-enyl 2-methyl-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)propanoate is sourced from PubChem (CID 102336469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).