[2-ethyl-5-oxo-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]hept-6-enyl] prop-2-enoate

C27H36O10 — CID 89367933

IUPAC[2-ethyl-5-oxo-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]hept-6-enyl] prop-2-enoate
SMILESC=CC(=O)CCC(CC)(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C
InChIInChI=1S/C27H36O10/c1-7-21(28)13-14-26(12-6,17-34-22(29)8-2)15-33-16-27(18-35-23(30)9-3,19-36-24(31)10-4)20-37-25(32)11-5/h7-11H,1-5,12-20H2,6H3
InChIKeyYOCWEGLZTAKANL-UHFFFAOYSA-N
MW520.58 g/mol
LogP2.84
Rot. Bonds21

About [2-ethyl-5-oxo-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]hept-6-enyl] prop-2-enoate

[2-ethyl-5-oxo-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]hept-6-enyl] prop-2-enoate (PubChem CID 89367933) has the molecular formula C27H36O10 and a molecular weight of 520.58 g/mol. Its IUPAC name is [2-ethyl-5-oxo-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]hept-6-enyl] prop-2-enoate.

Molecular Properties

Compound Name[2-ethyl-5-oxo-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]hept-6-enyl] prop-2-enoate
PubChem CID89367933
Molecular FormulaC27H36O10
Molecular Weight520.58 g/mol
Exact Mass520.23
IUPAC Name[2-ethyl-5-oxo-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]hept-6-enyl] prop-2-enoate
SMILESC=CC(=O)CCC(CC)(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C
InChIInChI=1S/C27H36O10/c1-7-21(28)13-14-26(12-6,17-34-22(29)8-2)15-33-16-27(18-35-23(30)9-3,19-36-24(31)10-4)20-37-25(32)11-5/h7-11H,1-5,12-20H2,6H3
InChIKeyYOCWEGLZTAKANL-UHFFFAOYSA-N
XLogP2.84
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.58
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 [2-ethyl-5-oxo-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]hept-6-enyl] prop-2-enoate?
The IUPAC name of [2-ethyl-5-oxo-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]hept-6-enyl] prop-2-enoate (CID 89367933) is [2-ethyl-5-oxo-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]hept-6-enyl] prop-2-enoate.
What is the SMILES notation for [2-ethyl-5-oxo-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]hept-6-enyl] prop-2-enoate?
The canonical SMILES for [2-ethyl-5-oxo-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]hept-6-enyl] prop-2-enoate is C=CC(=O)CCC(CC)(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C.
What is the InChIKey of [2-ethyl-5-oxo-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]hept-6-enyl] prop-2-enoate?
The InChIKey is YOCWEGLZTAKANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O10/c1-7-21(28)13-14-26(12-6,17-34-22(29)8-2)15-33-16-27(18-35-23(30)9-3,19-36-24(31)10-4)20-37-25(32)11-5/h7-11H,1-5,12-20H2,6H3.
What are the key properties of [2-ethyl-5-oxo-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]hept-6-enyl] prop-2-enoate?
[2-ethyl-5-oxo-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]hept-6-enyl] prop-2-enoate has a molecular weight of 520.58 g/mol, XLogP of 2.84, 21 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-5-oxo-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]hept-6-enyl] prop-2-enoate is sourced from PubChem (CID 89367933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).