1-methoxy-2,2-bis(methoxymethyl)butane;3-(prop-2-enoxymethyl)but-3-en-2-one

C17H32O5 — CID 159063156

IUPAC1-methoxy-2,2-bis(methoxymethyl)butane;3-(prop-2-enoxymethyl)but-3-en-2-one
SMILESC=CCOCC(=C)C(C)=O.CCC(COC)(COC)COC
InChIInChI=1S/C9H20O3.C8H12O2/c1-5-9(6-10-2,7-11-3)8-12-4;1-4-5-10-6-7(2)8(3)9/h5-8H2,1-4H3;4H,1-2,5-6H2,3H3
InChIKeyJYSLVITUEQYKMX-UHFFFAOYSA-N
MW316.44 g/mol
LogP2.66
Rot. Bonds12

About 1-methoxy-2,2-bis(methoxymethyl)butane;3-(prop-2-enoxymethyl)but-3-en-2-one

1-methoxy-2,2-bis(methoxymethyl)butane;3-(prop-2-enoxymethyl)but-3-en-2-one (PubChem CID 159063156) has the molecular formula C17H32O5 and a molecular weight of 316.44 g/mol. Its IUPAC name is 1-methoxy-2,2-bis(methoxymethyl)butane;3-(prop-2-enoxymethyl)but-3-en-2-one.

Molecular Properties

Compound Name1-methoxy-2,2-bis(methoxymethyl)butane;3-(prop-2-enoxymethyl)but-3-en-2-one
PubChem CID159063156
Molecular FormulaC17H32O5
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name1-methoxy-2,2-bis(methoxymethyl)butane;3-(prop-2-enoxymethyl)but-3-en-2-one
SMILESC=CCOCC(=C)C(C)=O.CCC(COC)(COC)COC
InChIInChI=1S/C9H20O3.C8H12O2/c1-5-9(6-10-2,7-11-3)8-12-4;1-4-5-10-6-7(2)8(3)9/h5-8H2,1-4H3;4H,1-2,5-6H2,3H3
InChIKeyJYSLVITUEQYKMX-UHFFFAOYSA-N
XLogP2.66
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
[2-[[3-Oxo-2,2-bis(prop-2-enoyloxymethyl)pent-4-enoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 59167344
5-[2,2-Bis(3-oxopent-4-enoxymethyl)butoxy]pent-1-en-3-one
CID 59769058
1,3-Dimethoxy-2,2-dimethylpropane;3-(prop-2-enoxymethyl)but-3-en-2-one
CID 160967466

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-2,2-bis(methoxymethyl)butane;3-(prop-2-enoxymethyl)but-3-en-2-one?
The IUPAC name of 1-methoxy-2,2-bis(methoxymethyl)butane;3-(prop-2-enoxymethyl)but-3-en-2-one (CID 159063156) is 1-methoxy-2,2-bis(methoxymethyl)butane;3-(prop-2-enoxymethyl)but-3-en-2-one.
What is the SMILES notation for 1-methoxy-2,2-bis(methoxymethyl)butane;3-(prop-2-enoxymethyl)but-3-en-2-one?
The canonical SMILES for 1-methoxy-2,2-bis(methoxymethyl)butane;3-(prop-2-enoxymethyl)but-3-en-2-one is C=CCOCC(=C)C(C)=O.CCC(COC)(COC)COC.
What is the InChIKey of 1-methoxy-2,2-bis(methoxymethyl)butane;3-(prop-2-enoxymethyl)but-3-en-2-one?
The InChIKey is JYSLVITUEQYKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O3.C8H12O2/c1-5-9(6-10-2,7-11-3)8-12-4;1-4-5-10-6-7(2)8(3)9/h5-8H2,1-4H3;4H,1-2,5-6H2,3H3.
What are the key properties of 1-methoxy-2,2-bis(methoxymethyl)butane;3-(prop-2-enoxymethyl)but-3-en-2-one?
1-methoxy-2,2-bis(methoxymethyl)butane;3-(prop-2-enoxymethyl)but-3-en-2-one has a molecular weight of 316.44 g/mol, XLogP of 2.66, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-2,2-bis(methoxymethyl)butane;3-(prop-2-enoxymethyl)but-3-en-2-one is sourced from PubChem (CID 159063156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).