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

C16H26O4 — CID 20740944

IUPAC1-[2,2-bis(prop-2-enoxymethyl)butoxy]but-3-en-2-one
SMILESC=CCOCC(CC)(COCC=C)COCC(=O)C=C
InChIInChI=1S/C16H26O4/c1-5-9-18-12-16(8-4,13-19-10-6-2)14-20-11-15(17)7-3/h5-7H,1-3,8-14H2,4H3
InChIKeyKKLAKXCSXFMMPJ-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.56
Rot. Bonds14

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

1-[2,2-bis(prop-2-enoxymethyl)butoxy]but-3-en-2-one (PubChem CID 20740944) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is 1-[2,2-bis(prop-2-enoxymethyl)butoxy]but-3-en-2-one.

Molecular Properties

Compound Name1-[2,2-bis(prop-2-enoxymethyl)butoxy]but-3-en-2-one
PubChem CID20740944
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name1-[2,2-bis(prop-2-enoxymethyl)butoxy]but-3-en-2-one
SMILESC=CCOCC(CC)(COCC=C)COCC(=O)C=C
InChIInChI=1S/C16H26O4/c1-5-9-18-12-16(8-4,13-19-10-6-2)14-20-11-15(17)7-3/h5-7H,1-3,8-14H2,4H3
InChIKeyKKLAKXCSXFMMPJ-UHFFFAOYSA-N
XLogP2.56
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2,2-Bis(prop-2-enoxymethyl)butoxy]-3-methylbut-3-en-2-one
CID 20740943
1-[2,2-Bis(prop-2-enoxymethyl)butoxy]propan-2-one
CID 20740947
1-[2,2-Bis(2-oxobut-3-enoxymethyl)butoxy]but-3-en-2-one
CID 22944779
[4-(2-Oxobut-3-enoxy)-2,2-bis(prop-2-enoyloxymethyl)butyl] prop-2-enoate
CID 58570183
1-(2,2-Dimethylbutoxy)but-3-en-2-one
CID 58587365
3-[2,2-Bis[3-(2-oxobut-3-enoxy)propoxymethyl]butoxy]propyl prop-2-enoate
CID 88903776
[2-[(3-Methyl-2-oxobut-3-enoxy)methyl]-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate
CID 129226063
[2-(2-Oxobut-3-enoxymethyl)-2-(prop-2-enoyloxymethyl)butyl] prop-2-enoate
CID 169033201
[2-Methyl-2-(2-oxobut-3-enoxymethyl)butyl] prop-2-enoate
CID 172089062

Frequently Asked Questions

What is the IUPAC name of 1-[2,2-bis(prop-2-enoxymethyl)butoxy]but-3-en-2-one?
The IUPAC name of 1-[2,2-bis(prop-2-enoxymethyl)butoxy]but-3-en-2-one (CID 20740944) is 1-[2,2-bis(prop-2-enoxymethyl)butoxy]but-3-en-2-one.
What is the SMILES notation for 1-[2,2-bis(prop-2-enoxymethyl)butoxy]but-3-en-2-one?
The canonical SMILES for 1-[2,2-bis(prop-2-enoxymethyl)butoxy]but-3-en-2-one is C=CCOCC(CC)(COCC=C)COCC(=O)C=C.
What is the InChIKey of 1-[2,2-bis(prop-2-enoxymethyl)butoxy]but-3-en-2-one?
The InChIKey is KKLAKXCSXFMMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-5-9-18-12-16(8-4,13-19-10-6-2)14-20-11-15(17)7-3/h5-7H,1-3,8-14H2,4H3.
What are the key properties of 1-[2,2-bis(prop-2-enoxymethyl)butoxy]but-3-en-2-one?
1-[2,2-bis(prop-2-enoxymethyl)butoxy]but-3-en-2-one has a molecular weight of 282.38 g/mol, XLogP of 2.56, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-bis(prop-2-enoxymethyl)butoxy]but-3-en-2-one is sourced from PubChem (CID 20740944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).