but-3-en-2-one;1-methoxy-2,2-bis(methoxymethyl)butane;4-methylpent-1-en-3-one

C19H36O5 — CID 157124185

IUPACbut-3-en-2-one;1-methoxy-2,2-bis(methoxymethyl)butane;4-methylpent-1-en-3-one
SMILESC=CC(=O)C(C)C.C=CC(C)=O.CCC(COC)(COC)COC
InChIInChI=1S/C9H20O3.C6H10O.C4H6O/c1-5-9(6-10-2,7-11-3)8-12-4;1-4-6(7)5(2)3;1-3-4(2)5/h5-8H2,1-4H3;4-5H,1H2,2-3H3;3H,1H2,2H3
InChIKeyAIIAOTQBEGVPAF-UHFFFAOYSA-N
MW344.49 g/mol
LogP3.48
Rot. Bonds10

About but-3-en-2-one;1-methoxy-2,2-bis(methoxymethyl)butane;4-methylpent-1-en-3-one

but-3-en-2-one;1-methoxy-2,2-bis(methoxymethyl)butane;4-methylpent-1-en-3-one (PubChem CID 157124185) has the molecular formula C19H36O5 and a molecular weight of 344.49 g/mol. Its IUPAC name is but-3-en-2-one;1-methoxy-2,2-bis(methoxymethyl)butane;4-methylpent-1-en-3-one.

Molecular Properties

Compound Namebut-3-en-2-one;1-methoxy-2,2-bis(methoxymethyl)butane;4-methylpent-1-en-3-one
PubChem CID157124185
Molecular FormulaC19H36O5
Molecular Weight344.49 g/mol
Exact Mass344.26
IUPAC Namebut-3-en-2-one;1-methoxy-2,2-bis(methoxymethyl)butane;4-methylpent-1-en-3-one
SMILESC=CC(=O)C(C)C.C=CC(C)=O.CCC(COC)(COC)COC
InChIInChI=1S/C9H20O3.C6H10O.C4H6O/c1-5-9(6-10-2,7-11-3)8-12-4;1-4-6(7)5(2)3;1-3-4(2)5/h5-8H2,1-4H3;4-5H,1H2,2-3H3;3H,1H2,2H3
InChIKeyAIIAOTQBEGVPAF-UHFFFAOYSA-N
XLogP3.48
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.49
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[2,2-Bis(4-oxohex-5-enoxymethyl)butoxy]hex-1-en-3-one
CID 59769055
5-[2,2-Bis(3-oxopent-4-enoxymethyl)butoxy]pent-1-en-3-one
CID 59769058
But-3-en-2-one;1-methoxy-2,2-bis(methoxymethyl)butane;pent-1-en-3-one
CID 157868417
1,3-Dimethoxy-2,2-bis(methoxymethyl)propane;methane;pent-1-en-3-one
CID 161016512

Frequently Asked Questions

What is the IUPAC name of but-3-en-2-one;1-methoxy-2,2-bis(methoxymethyl)butane;4-methylpent-1-en-3-one?
The IUPAC name of but-3-en-2-one;1-methoxy-2,2-bis(methoxymethyl)butane;4-methylpent-1-en-3-one (CID 157124185) is but-3-en-2-one;1-methoxy-2,2-bis(methoxymethyl)butane;4-methylpent-1-en-3-one.
What is the SMILES notation for but-3-en-2-one;1-methoxy-2,2-bis(methoxymethyl)butane;4-methylpent-1-en-3-one?
The canonical SMILES for but-3-en-2-one;1-methoxy-2,2-bis(methoxymethyl)butane;4-methylpent-1-en-3-one is C=CC(=O)C(C)C.C=CC(C)=O.CCC(COC)(COC)COC.
What is the InChIKey of but-3-en-2-one;1-methoxy-2,2-bis(methoxymethyl)butane;4-methylpent-1-en-3-one?
The InChIKey is AIIAOTQBEGVPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O3.C6H10O.C4H6O/c1-5-9(6-10-2,7-11-3)8-12-4;1-4-6(7)5(2)3;1-3-4(2)5/h5-8H2,1-4H3;4-5H,1H2,2-3H3;3H,1H2,2H3.
What are the key properties of but-3-en-2-one;1-methoxy-2,2-bis(methoxymethyl)butane;4-methylpent-1-en-3-one?
but-3-en-2-one;1-methoxy-2,2-bis(methoxymethyl)butane;4-methylpent-1-en-3-one has a molecular weight of 344.49 g/mol, XLogP of 3.48, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-en-2-one;1-methoxy-2,2-bis(methoxymethyl)butane;4-methylpent-1-en-3-one is sourced from PubChem (CID 157124185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).