[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] 4-oxopentanoate

C19H24O9 — CID 58444277

IUPAC[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] 4-oxopentanoate
SMILESC=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)CCC(C)=O
InChIInChI=1S/C19H24O9/c1-5-15(21)25-10-19(11-26-16(22)6-2,12-27-17(23)7-3)13-28-18(24)9-8-14(4)20/h5-7H,1-3,8-13H2,4H3
InChIKeyGKKZNMLKYDTVCH-UHFFFAOYSA-N
MW396.39 g/mol
LogP1.07
Rot. Bonds14

About [3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] 4-oxopentanoate

[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] 4-oxopentanoate (PubChem CID 58444277) has the molecular formula C19H24O9 and a molecular weight of 396.39 g/mol. Its IUPAC name is [3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] 4-oxopentanoate.

Molecular Properties

Compound Name[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] 4-oxopentanoate
PubChem CID58444277
Molecular FormulaC19H24O9
Molecular Weight396.39 g/mol
Exact Mass396.14
IUPAC Name[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] 4-oxopentanoate
SMILESC=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)CCC(C)=O
InChIInChI=1S/C19H24O9/c1-5-15(21)25-10-19(11-26-16(22)6-2,12-27-17(23)7-3)13-28-18(24)9-8-14(4)20/h5-7H,1-3,8-13H2,4H3
InChIKeyGKKZNMLKYDTVCH-UHFFFAOYSA-N
XLogP1.07
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] 4-oxopentanoate?
The IUPAC name of [3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] 4-oxopentanoate (CID 58444277) is [3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] 4-oxopentanoate.
What is the SMILES notation for [3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] 4-oxopentanoate?
The canonical SMILES for [3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] 4-oxopentanoate is C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)CCC(C)=O.
What is the InChIKey of [3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] 4-oxopentanoate?
The InChIKey is GKKZNMLKYDTVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O9/c1-5-15(21)25-10-19(11-26-16(22)6-2,12-27-17(23)7-3)13-28-18(24)9-8-14(4)20/h5-7H,1-3,8-13H2,4H3.
What are the key properties of [3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] 4-oxopentanoate?
[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] 4-oxopentanoate has a molecular weight of 396.39 g/mol, XLogP of 1.07, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] 4-oxopentanoate is sourced from PubChem (CID 58444277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).