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

C18H26O6 — CID 22944779

IUPAC1-[2,2-bis(2-oxobut-3-enoxymethyl)butoxy]but-3-en-2-one
SMILESC=CC(=O)COCC(CC)(COCC(=O)C=C)COCC(=O)C=C
InChIInChI=1S/C18H26O6/c1-5-15(19)9-22-12-18(8-4,13-23-10-16(20)6-2)14-24-11-17(21)7-3/h5-7H,1-3,8-14H2,4H3
InChIKeyBFGIJVYLLAXQKO-UHFFFAOYSA-N
MW338.40 g/mol
LogP1.70
Rot. Bonds16

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

1-[2,2-bis(2-oxobut-3-enoxymethyl)butoxy]but-3-en-2-one (PubChem CID 22944779) has the molecular formula C18H26O6 and a molecular weight of 338.40 g/mol. Its IUPAC name is 1-[2,2-bis(2-oxobut-3-enoxymethyl)butoxy]but-3-en-2-one.

Molecular Properties

Compound Name1-[2,2-bis(2-oxobut-3-enoxymethyl)butoxy]but-3-en-2-one
PubChem CID22944779
Molecular FormulaC18H26O6
Molecular Weight338.40 g/mol
Exact Mass338.17
IUPAC Name1-[2,2-bis(2-oxobut-3-enoxymethyl)butoxy]but-3-en-2-one
SMILESC=CC(=O)COCC(CC)(COCC(=O)C=C)COCC(=O)C=C
InChIInChI=1S/C18H26O6/c1-5-15(19)9-22-12-18(8-4,13-23-10-16(20)6-2)14-24-11-17(21)7-3/h5-7H,1-3,8-14H2,4H3
InChIKeyBFGIJVYLLAXQKO-UHFFFAOYSA-N
XLogP1.70
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[2,2-bis(2-oxobut-3-enoxymethyl)butoxy]but-3-en-2-one?
The IUPAC name of 1-[2,2-bis(2-oxobut-3-enoxymethyl)butoxy]but-3-en-2-one (CID 22944779) is 1-[2,2-bis(2-oxobut-3-enoxymethyl)butoxy]but-3-en-2-one.
What is the SMILES notation for 1-[2,2-bis(2-oxobut-3-enoxymethyl)butoxy]but-3-en-2-one?
The canonical SMILES for 1-[2,2-bis(2-oxobut-3-enoxymethyl)butoxy]but-3-en-2-one is C=CC(=O)COCC(CC)(COCC(=O)C=C)COCC(=O)C=C.
What is the InChIKey of 1-[2,2-bis(2-oxobut-3-enoxymethyl)butoxy]but-3-en-2-one?
The InChIKey is BFGIJVYLLAXQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O6/c1-5-15(19)9-22-12-18(8-4,13-23-10-16(20)6-2)14-24-11-17(21)7-3/h5-7H,1-3,8-14H2,4H3.
What are the key properties of 1-[2,2-bis(2-oxobut-3-enoxymethyl)butoxy]but-3-en-2-one?
1-[2,2-bis(2-oxobut-3-enoxymethyl)butoxy]but-3-en-2-one has a molecular weight of 338.40 g/mol, XLogP of 1.70, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-bis(2-oxobut-3-enoxymethyl)butoxy]but-3-en-2-one is sourced from PubChem (CID 22944779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).