[2-[2,2-bis(prop-2-enoyloxymethyl)butoxymethyl]-2-ethyl-5-oxohept-6-enyl] prop-2-enoate

C25H36O8 — CID 89367826

IUPAC[2-[2,2-bis(prop-2-enoyloxymethyl)butoxymethyl]-2-ethyl-5-oxohept-6-enyl] prop-2-enoate
SMILESC=CC(=O)CCC(CC)(COCC(CC)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C
InChIInChI=1S/C25H36O8/c1-7-20(26)13-14-24(11-5,17-31-21(27)8-2)15-30-16-25(12-6,18-32-22(28)9-3)19-33-23(29)10-4/h7-10H,1-4,11-19H2,5-6H3
InChIKeyAYXCJOYNMVZRNF-UHFFFAOYSA-N
MW464.56 g/mol
LogP3.52
Rot. Bonds19

About [2-[2,2-bis(prop-2-enoyloxymethyl)butoxymethyl]-2-ethyl-5-oxohept-6-enyl] prop-2-enoate

[2-[2,2-bis(prop-2-enoyloxymethyl)butoxymethyl]-2-ethyl-5-oxohept-6-enyl] prop-2-enoate (PubChem CID 89367826) has the molecular formula C25H36O8 and a molecular weight of 464.56 g/mol. Its IUPAC name is [2-[2,2-bis(prop-2-enoyloxymethyl)butoxymethyl]-2-ethyl-5-oxohept-6-enyl] prop-2-enoate.

Molecular Properties

Compound Name[2-[2,2-bis(prop-2-enoyloxymethyl)butoxymethyl]-2-ethyl-5-oxohept-6-enyl] prop-2-enoate
PubChem CID89367826
Molecular FormulaC25H36O8
Molecular Weight464.56 g/mol
Exact Mass464.24
IUPAC Name[2-[2,2-bis(prop-2-enoyloxymethyl)butoxymethyl]-2-ethyl-5-oxohept-6-enyl] prop-2-enoate
SMILESC=CC(=O)CCC(CC)(COCC(CC)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C
InChIInChI=1S/C25H36O8/c1-7-20(26)13-14-24(11-5,17-31-21(27)8-2)15-30-16-25(12-6,18-32-22(28)9-3)19-33-23(29)10-4/h7-10H,1-4,11-19H2,5-6H3
InChIKeyAYXCJOYNMVZRNF-UHFFFAOYSA-N
XLogP3.52
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[2,2-bis(prop-2-enoyloxymethyl)butoxymethyl]-2-ethyl-5-oxohept-6-enyl] prop-2-enoate?
The IUPAC name of [2-[2,2-bis(prop-2-enoyloxymethyl)butoxymethyl]-2-ethyl-5-oxohept-6-enyl] prop-2-enoate (CID 89367826) is [2-[2,2-bis(prop-2-enoyloxymethyl)butoxymethyl]-2-ethyl-5-oxohept-6-enyl] prop-2-enoate.
What is the SMILES notation for [2-[2,2-bis(prop-2-enoyloxymethyl)butoxymethyl]-2-ethyl-5-oxohept-6-enyl] prop-2-enoate?
The canonical SMILES for [2-[2,2-bis(prop-2-enoyloxymethyl)butoxymethyl]-2-ethyl-5-oxohept-6-enyl] prop-2-enoate is C=CC(=O)CCC(CC)(COCC(CC)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C.
What is the InChIKey of [2-[2,2-bis(prop-2-enoyloxymethyl)butoxymethyl]-2-ethyl-5-oxohept-6-enyl] prop-2-enoate?
The InChIKey is AYXCJOYNMVZRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O8/c1-7-20(26)13-14-24(11-5,17-31-21(27)8-2)15-30-16-25(12-6,18-32-22(28)9-3)19-33-23(29)10-4/h7-10H,1-4,11-19H2,5-6H3.
What are the key properties of [2-[2,2-bis(prop-2-enoyloxymethyl)butoxymethyl]-2-ethyl-5-oxohept-6-enyl] prop-2-enoate?
[2-[2,2-bis(prop-2-enoyloxymethyl)butoxymethyl]-2-ethyl-5-oxohept-6-enyl] prop-2-enoate has a molecular weight of 464.56 g/mol, XLogP of 3.52, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,2-bis(prop-2-enoyloxymethyl)butoxymethyl]-2-ethyl-5-oxohept-6-enyl] prop-2-enoate is sourced from PubChem (CID 89367826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).