1,3-dimethoxy-2,2-dimethylpropane;3-(prop-2-enoxymethyl)but-3-en-2-one

C15H28O4 — CID 160967466

IUPAC1,3-dimethoxy-2,2-dimethylpropane;3-(prop-2-enoxymethyl)but-3-en-2-one
SMILESC=CCOCC(=C)C(C)=O.COCC(C)(C)COC
InChIInChI=1S/C8H12O2.C7H16O2/c1-4-5-10-6-7(2)8(3)9;1-7(2,5-8-3)6-9-4/h4H,1-2,5-6H2,3H3;5-6H2,1-4H3
InChIKeySXUVMQFMWYFKKT-UHFFFAOYSA-N
MW272.38 g/mol
LogP2.64
Rot. Bonds9

About 1,3-dimethoxy-2,2-dimethylpropane;3-(prop-2-enoxymethyl)but-3-en-2-one

1,3-dimethoxy-2,2-dimethylpropane;3-(prop-2-enoxymethyl)but-3-en-2-one (PubChem CID 160967466) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is 1,3-dimethoxy-2,2-dimethylpropane;3-(prop-2-enoxymethyl)but-3-en-2-one.

Molecular Properties

Compound Name1,3-dimethoxy-2,2-dimethylpropane;3-(prop-2-enoxymethyl)but-3-en-2-one
PubChem CID160967466
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name1,3-dimethoxy-2,2-dimethylpropane;3-(prop-2-enoxymethyl)but-3-en-2-one
SMILESC=CCOCC(=C)C(C)=O.COCC(C)(C)COC
InChIInChI=1S/C8H12O2.C7H16O2/c1-4-5-10-6-7(2)8(3)9;1-7(2,5-8-3)6-9-4/h4H,1-2,5-6H2,3H3;5-6H2,1-4H3
InChIKeySXUVMQFMWYFKKT-UHFFFAOYSA-N
XLogP2.64
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 52.64
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'}

Analyze 1,3-dimethoxy-2,2-dimethylpropane;3-(prop-2-enoxymethyl)but-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-Methylidene-3-oxobutyl) prop-2-enoate
CID 20778548
3-(Prop-2-enoxymethyl)but-3-en-2-one
CID 58057413
3-[(2-Methylpropan-2-yl)oxymethyl]but-3-en-2-one
CID 58408007
3-[(2-Methylidene-3-oxobutoxy)methyl]but-3-en-2-one
CID 59816951
2-[2-(2-Methylidene-3-oxobutoxy)ethoxy]ethyl prop-2-enoate
CID 123141984
4-(2-Methylidene-3-oxobutoxy)butan-2-yl acetate
CID 123495596
4-(2-Methylidene-3-oxobutoxy)butyl prop-2-enoate
CID 123849782
Propyl 2-methylidene-3-prop-2-enoyloxybutanoate
CID 141621079
1-Methoxy-2-(2-methoxyethoxy)ethane;3-(prop-2-enoxymethyl)but-3-en-2-one
CID 157916308
1-Methoxy-2,2-bis(methoxymethyl)butane;3-(prop-2-enoxymethyl)but-3-en-2-one
CID 159063156
3-(3-Oxobutoxymethyl)but-3-en-2-one
CID 159644393
5-(2-Methylprop-2-enoxy)pent-1-en-3-one
CID 160871348

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethoxy-2,2-dimethylpropane;3-(prop-2-enoxymethyl)but-3-en-2-one?
The IUPAC name of 1,3-dimethoxy-2,2-dimethylpropane;3-(prop-2-enoxymethyl)but-3-en-2-one (CID 160967466) is 1,3-dimethoxy-2,2-dimethylpropane;3-(prop-2-enoxymethyl)but-3-en-2-one.
What is the SMILES notation for 1,3-dimethoxy-2,2-dimethylpropane;3-(prop-2-enoxymethyl)but-3-en-2-one?
The canonical SMILES for 1,3-dimethoxy-2,2-dimethylpropane;3-(prop-2-enoxymethyl)but-3-en-2-one is C=CCOCC(=C)C(C)=O.COCC(C)(C)COC.
What is the InChIKey of 1,3-dimethoxy-2,2-dimethylpropane;3-(prop-2-enoxymethyl)but-3-en-2-one?
The InChIKey is SXUVMQFMWYFKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2.C7H16O2/c1-4-5-10-6-7(2)8(3)9;1-7(2,5-8-3)6-9-4/h4H,1-2,5-6H2,3H3;5-6H2,1-4H3.
What are the key properties of 1,3-dimethoxy-2,2-dimethylpropane;3-(prop-2-enoxymethyl)but-3-en-2-one?
1,3-dimethoxy-2,2-dimethylpropane;3-(prop-2-enoxymethyl)but-3-en-2-one has a molecular weight of 272.38 g/mol, XLogP of 2.64, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethoxy-2,2-dimethylpropane;3-(prop-2-enoxymethyl)but-3-en-2-one is sourced from PubChem (CID 160967466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).