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

C17H28O4 — CID 20740943

IUPAC1-[2,2-bis(prop-2-enoxymethyl)butoxy]-3-methylbut-3-en-2-one
SMILESC=CCOCC(CC)(COCC=C)COCC(=O)C(=C)C
InChIInChI=1S/C17H28O4/c1-6-9-19-12-17(8-3,13-20-10-7-2)14-21-11-16(18)15(4)5/h6-7H,1-2,4,8-14H2,3,5H3
InChIKeyUNWGIIMKAWTMIP-UHFFFAOYSA-N
MW296.41 g/mol
LogP2.95
Rot. Bonds14

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

1-[2,2-bis(prop-2-enoxymethyl)butoxy]-3-methylbut-3-en-2-one (PubChem CID 20740943) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is 1-[2,2-bis(prop-2-enoxymethyl)butoxy]-3-methylbut-3-en-2-one.

Molecular Properties

Compound Name1-[2,2-bis(prop-2-enoxymethyl)butoxy]-3-methylbut-3-en-2-one
PubChem CID20740943
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name1-[2,2-bis(prop-2-enoxymethyl)butoxy]-3-methylbut-3-en-2-one
SMILESC=CCOCC(CC)(COCC=C)COCC(=O)C(=C)C
InChIInChI=1S/C17H28O4/c1-6-9-19-12-17(8-3,13-20-10-7-2)14-21-11-16(18)15(4)5/h6-7H,1-2,4,8-14H2,3,5H3
InChIKeyUNWGIIMKAWTMIP-UHFFFAOYSA-N
XLogP2.95
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.95
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

2-ethyl-2-(hydroxymethyl)propane-1,3-diol;3-prop-2-enoxy-2,2-bis(prop-2-enoxymethyl)propan-1-ol
CID 88725463
2,2-bis(prop-2-enoxymethyl)butan-1-ol;titanium(3+)
CID 175725412
(Z)-4-[2,2-bis(prop-2-enoxymethyl)butoxy]-4-oxobut-2-enoic acid
CID 21117860
4-[2,2-bis(prop-2-enoxymethyl)butoxy]-2-hydroxy-4-oxobutanoic acid
CID 90473270
[2-[[dihydroxy(methylidene)-λ5-phosphanyl]oxymethyl]-2-(prop-2-enoxymethyl)butyl] dihydrogen phosphate
CID 89278353
2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol;hexanedioic acid
CID 6454241
2,2-bis(hydroxymethyl)butanoic acid;2,3-dihydroxypropyl 2-methylprop-2-enoate;2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol
CID 161151376
[2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propyl] 2-methylprop-2-enoate
CID 58113025
[2,2-bis(prop-2-enoxymethyl)-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 155625651
2,2-bis(hydroxymethoxymethyl)butoxymethanol
CID 126644173
3-[2,2-bis(prop-2-enoxymethyl)butoxy]-N-propylpropan-1-amine
CID 20740956
3-prop-2-enoxy-2,2-bis(prop-2-enoxymethyl)propan-1-ol;hydrate
CID 141198690

Frequently Asked Questions

What is the IUPAC name of 1-[2,2-bis(prop-2-enoxymethyl)butoxy]-3-methylbut-3-en-2-one?
The IUPAC name of 1-[2,2-bis(prop-2-enoxymethyl)butoxy]-3-methylbut-3-en-2-one (CID 20740943) is 1-[2,2-bis(prop-2-enoxymethyl)butoxy]-3-methylbut-3-en-2-one.
What is the SMILES notation for 1-[2,2-bis(prop-2-enoxymethyl)butoxy]-3-methylbut-3-en-2-one?
The canonical SMILES for 1-[2,2-bis(prop-2-enoxymethyl)butoxy]-3-methylbut-3-en-2-one is C=CCOCC(CC)(COCC=C)COCC(=O)C(=C)C.
What is the InChIKey of 1-[2,2-bis(prop-2-enoxymethyl)butoxy]-3-methylbut-3-en-2-one?
The InChIKey is UNWGIIMKAWTMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-6-9-19-12-17(8-3,13-20-10-7-2)14-21-11-16(18)15(4)5/h6-7H,1-2,4,8-14H2,3,5H3.
What are the key properties of 1-[2,2-bis(prop-2-enoxymethyl)butoxy]-3-methylbut-3-en-2-one?
1-[2,2-bis(prop-2-enoxymethyl)butoxy]-3-methylbut-3-en-2-one has a molecular weight of 296.41 g/mol, XLogP of 2.95, 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]-3-methylbut-3-en-2-one is sourced from PubChem (CID 20740943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).