5-[3-(3-oxopent-4-enoxy)-2,2-bis(3-oxopent-4-enoxymethyl)propoxy]pent-1-en-3-one

C25H36O8 — CID 59769057

IUPAC5-[3-(3-oxopent-4-enoxy)-2,2-bis(3-oxopent-4-enoxymethyl)propoxy]pent-1-en-3-one
SMILESC=CC(=O)CCOCC(COCCC(=O)C=C)(COCCC(=O)C=C)COCCC(=O)C=C
InChIInChI=1S/C25H36O8/c1-5-21(26)9-13-30-17-25(18-31-14-10-22(27)6-2,19-32-15-11-23(28)7-3)20-33-16-12-24(29)8-4/h5-8H,1-4,9-20H2
InChIKeySZGLZNUWFWVFNG-UHFFFAOYSA-N
MW464.56 g/mol
LogP2.62
Rot. Bonds24

About 5-[3-(3-oxopent-4-enoxy)-2,2-bis(3-oxopent-4-enoxymethyl)propoxy]pent-1-en-3-one

5-[3-(3-oxopent-4-enoxy)-2,2-bis(3-oxopent-4-enoxymethyl)propoxy]pent-1-en-3-one (PubChem CID 59769057) has the molecular formula C25H36O8 and a molecular weight of 464.56 g/mol. Its IUPAC name is 5-[3-(3-oxopent-4-enoxy)-2,2-bis(3-oxopent-4-enoxymethyl)propoxy]pent-1-en-3-one.

Molecular Properties

Compound Name5-[3-(3-oxopent-4-enoxy)-2,2-bis(3-oxopent-4-enoxymethyl)propoxy]pent-1-en-3-one
PubChem CID59769057
Molecular FormulaC25H36O8
Molecular Weight464.56 g/mol
Exact Mass464.24
IUPAC Name5-[3-(3-oxopent-4-enoxy)-2,2-bis(3-oxopent-4-enoxymethyl)propoxy]pent-1-en-3-one
SMILESC=CC(=O)CCOCC(COCCC(=O)C=C)(COCCC(=O)C=C)COCCC(=O)C=C
InChIInChI=1S/C25H36O8/c1-5-21(26)9-13-30-17-25(18-31-14-10-22(27)6-2,19-32-15-11-23(28)7-3)20-33-16-12-24(29)8-4/h5-8H,1-4,9-20H2
InChIKeySZGLZNUWFWVFNG-UHFFFAOYSA-N
XLogP2.62
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

6-[3-(4-Oxohex-5-enoxy)-2,2-bis(4-oxohex-5-enoxymethyl)propoxy]hex-1-en-3-one
CID 59769056
5-[2,2-Bis(3-oxopent-4-enoxymethyl)butoxy]pent-1-en-3-one
CID 59769058
But-3-en-2-one;1,3-dimethoxy-2-[[3-methoxy-2,2-bis(methoxymethyl)propoxy]methyl]-2-(methoxymethyl)propane;ethane
CID 90820063
But-3-en-2-one;1,3-dimethoxy-2-[[3-methoxy-2,2-bis(methoxymethyl)propoxy]methyl]-2-(methoxymethyl)propane;methane
CID 167606243

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-oxopent-4-enoxy)-2,2-bis(3-oxopent-4-enoxymethyl)propoxy]pent-1-en-3-one?
The IUPAC name of 5-[3-(3-oxopent-4-enoxy)-2,2-bis(3-oxopent-4-enoxymethyl)propoxy]pent-1-en-3-one (CID 59769057) is 5-[3-(3-oxopent-4-enoxy)-2,2-bis(3-oxopent-4-enoxymethyl)propoxy]pent-1-en-3-one.
What is the SMILES notation for 5-[3-(3-oxopent-4-enoxy)-2,2-bis(3-oxopent-4-enoxymethyl)propoxy]pent-1-en-3-one?
The canonical SMILES for 5-[3-(3-oxopent-4-enoxy)-2,2-bis(3-oxopent-4-enoxymethyl)propoxy]pent-1-en-3-one is C=CC(=O)CCOCC(COCCC(=O)C=C)(COCCC(=O)C=C)COCCC(=O)C=C.
What is the InChIKey of 5-[3-(3-oxopent-4-enoxy)-2,2-bis(3-oxopent-4-enoxymethyl)propoxy]pent-1-en-3-one?
The InChIKey is SZGLZNUWFWVFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O8/c1-5-21(26)9-13-30-17-25(18-31-14-10-22(27)6-2,19-32-15-11-23(28)7-3)20-33-16-12-24(29)8-4/h5-8H,1-4,9-20H2.
What are the key properties of 5-[3-(3-oxopent-4-enoxy)-2,2-bis(3-oxopent-4-enoxymethyl)propoxy]pent-1-en-3-one?
5-[3-(3-oxopent-4-enoxy)-2,2-bis(3-oxopent-4-enoxymethyl)propoxy]pent-1-en-3-one has a molecular weight of 464.56 g/mol, XLogP of 2.62, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-oxopent-4-enoxy)-2,2-bis(3-oxopent-4-enoxymethyl)propoxy]pent-1-en-3-one is sourced from PubChem (CID 59769057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).