1-[3-(2-oxobut-3-enoxy)-2,2-bis(2-oxobut-3-enoxymethyl)propoxy]but-3-en-2-one

C21H28O8 — CID 58975889

IUPAC1-[3-(2-oxobut-3-enoxy)-2,2-bis(2-oxobut-3-enoxymethyl)propoxy]but-3-en-2-one
SMILESC=CC(=O)COCC(COCC(=O)C=C)(COCC(=O)C=C)COCC(=O)C=C
InChIInChI=1S/C21H28O8/c1-5-17(22)9-26-13-21(14-27-10-18(23)6-2,15-28-11-19(24)7-3)16-29-12-20(25)8-4/h5-8H,1-4,9-16H2
InChIKeySVBDAEDLVRBUHF-UHFFFAOYSA-N
MW408.45 g/mol
LogP1.06
Rot. Bonds20

About 1-[3-(2-oxobut-3-enoxy)-2,2-bis(2-oxobut-3-enoxymethyl)propoxy]but-3-en-2-one

1-[3-(2-oxobut-3-enoxy)-2,2-bis(2-oxobut-3-enoxymethyl)propoxy]but-3-en-2-one (PubChem CID 58975889) has the molecular formula C21H28O8 and a molecular weight of 408.45 g/mol. Its IUPAC name is 1-[3-(2-oxobut-3-enoxy)-2,2-bis(2-oxobut-3-enoxymethyl)propoxy]but-3-en-2-one.

Molecular Properties

Compound Name1-[3-(2-oxobut-3-enoxy)-2,2-bis(2-oxobut-3-enoxymethyl)propoxy]but-3-en-2-one
PubChem CID58975889
Molecular FormulaC21H28O8
Molecular Weight408.45 g/mol
Exact Mass408.18
IUPAC Name1-[3-(2-oxobut-3-enoxy)-2,2-bis(2-oxobut-3-enoxymethyl)propoxy]but-3-en-2-one
SMILESC=CC(=O)COCC(COCC(=O)C=C)(COCC(=O)C=C)COCC(=O)C=C
InChIInChI=1S/C21H28O8/c1-5-17(22)9-26-13-21(14-27-10-18(23)6-2,15-28-11-19(24)7-3)16-29-12-20(25)8-4/h5-8H,1-4,9-16H2
InChIKeySVBDAEDLVRBUHF-UHFFFAOYSA-N
XLogP1.06
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-oxobut-3-enoxy)-2,2-bis(2-oxobut-3-enoxymethyl)propoxy]but-3-en-2-one?
The IUPAC name of 1-[3-(2-oxobut-3-enoxy)-2,2-bis(2-oxobut-3-enoxymethyl)propoxy]but-3-en-2-one (CID 58975889) is 1-[3-(2-oxobut-3-enoxy)-2,2-bis(2-oxobut-3-enoxymethyl)propoxy]but-3-en-2-one.
What is the SMILES notation for 1-[3-(2-oxobut-3-enoxy)-2,2-bis(2-oxobut-3-enoxymethyl)propoxy]but-3-en-2-one?
The canonical SMILES for 1-[3-(2-oxobut-3-enoxy)-2,2-bis(2-oxobut-3-enoxymethyl)propoxy]but-3-en-2-one is C=CC(=O)COCC(COCC(=O)C=C)(COCC(=O)C=C)COCC(=O)C=C.
What is the InChIKey of 1-[3-(2-oxobut-3-enoxy)-2,2-bis(2-oxobut-3-enoxymethyl)propoxy]but-3-en-2-one?
The InChIKey is SVBDAEDLVRBUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O8/c1-5-17(22)9-26-13-21(14-27-10-18(23)6-2,15-28-11-19(24)7-3)16-29-12-20(25)8-4/h5-8H,1-4,9-16H2.
What are the key properties of 1-[3-(2-oxobut-3-enoxy)-2,2-bis(2-oxobut-3-enoxymethyl)propoxy]but-3-en-2-one?
1-[3-(2-oxobut-3-enoxy)-2,2-bis(2-oxobut-3-enoxymethyl)propoxy]but-3-en-2-one has a molecular weight of 408.45 g/mol, XLogP of 1.06, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-oxobut-3-enoxy)-2,2-bis(2-oxobut-3-enoxymethyl)propoxy]but-3-en-2-one is sourced from PubChem (CID 58975889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).