1,3-dimethoxy-2,2-bis(methoxymethyl)propane;methane;pent-1-en-3-one

C15H32O5 — CID 161016512

IUPAC1,3-dimethoxy-2,2-bis(methoxymethyl)propane;methane;pent-1-en-3-one
SMILESC.C=CC(=O)CC.COCC(COC)(COC)COC
InChIInChI=1S/C9H20O4.C5H8O.CH4/c1-10-5-9(6-11-2,7-12-3)8-13-4;1-3-5(6)4-2;/h5-8H2,1-4H3;3H,1,4H2,2H3;1H4
InChIKeyTXUIRHOFJVNGNS-UHFFFAOYSA-N
MW292.42 g/mol
LogP2.35
Rot. Bonds10

About 1,3-dimethoxy-2,2-bis(methoxymethyl)propane;methane;pent-1-en-3-one

1,3-dimethoxy-2,2-bis(methoxymethyl)propane;methane;pent-1-en-3-one (PubChem CID 161016512) has the molecular formula C15H32O5 and a molecular weight of 292.42 g/mol. Its IUPAC name is 1,3-dimethoxy-2,2-bis(methoxymethyl)propane;methane;pent-1-en-3-one.

Molecular Properties

Compound Name1,3-dimethoxy-2,2-bis(methoxymethyl)propane;methane;pent-1-en-3-one
PubChem CID161016512
Molecular FormulaC15H32O5
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name1,3-dimethoxy-2,2-bis(methoxymethyl)propane;methane;pent-1-en-3-one
SMILESC.C=CC(=O)CC.COCC(COC)(COC)COC
InChIInChI=1S/C9H20O4.C5H8O.CH4/c1-10-5-9(6-11-2,7-12-3)8-13-4;1-3-5(6)4-2;/h5-8H2,1-4H3;3H,1,4H2,2H3;1H4
InChIKeyTXUIRHOFJVNGNS-UHFFFAOYSA-N
XLogP2.35
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 52.35
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

But-3-en-2-one;1,3-dimethoxy-2-[[3-methoxy-2,2-bis(methoxymethyl)propoxy]methyl]-2-(methoxymethyl)propane;ethane
CID 90820063
But-3-en-2-one;3-(methoxymethyl)-3-methyloxetane
CID 91401070
But-3-en-2-one;1-methoxy-2,2-bis(methoxymethyl)butane;4-methylpent-1-en-3-one
CID 157124185
But-3-en-2-one;1-methoxy-2,2-bis(methoxymethyl)butane;pent-1-en-3-one
CID 157868417
(E)-4-(2,2-dimethylpropoxy)but-3-en-2-one;(E)-4-methoxybut-3-en-2-one
CID 159090855
But-3-en-2-one;1,3-dimethoxy-2-[[3-methoxy-2,2-bis(methoxymethyl)propoxy]methyl]-2-(methoxymethyl)propane;methane
CID 167606243

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethoxy-2,2-bis(methoxymethyl)propane;methane;pent-1-en-3-one?
The IUPAC name of 1,3-dimethoxy-2,2-bis(methoxymethyl)propane;methane;pent-1-en-3-one (CID 161016512) is 1,3-dimethoxy-2,2-bis(methoxymethyl)propane;methane;pent-1-en-3-one.
What is the SMILES notation for 1,3-dimethoxy-2,2-bis(methoxymethyl)propane;methane;pent-1-en-3-one?
The canonical SMILES for 1,3-dimethoxy-2,2-bis(methoxymethyl)propane;methane;pent-1-en-3-one is C.C=CC(=O)CC.COCC(COC)(COC)COC.
What is the InChIKey of 1,3-dimethoxy-2,2-bis(methoxymethyl)propane;methane;pent-1-en-3-one?
The InChIKey is TXUIRHOFJVNGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O4.C5H8O.CH4/c1-10-5-9(6-11-2,7-12-3)8-13-4;1-3-5(6)4-2;/h5-8H2,1-4H3;3H,1,4H2,2H3;1H4.
What are the key properties of 1,3-dimethoxy-2,2-bis(methoxymethyl)propane;methane;pent-1-en-3-one?
1,3-dimethoxy-2,2-bis(methoxymethyl)propane;methane;pent-1-en-3-one has a molecular weight of 292.42 g/mol, XLogP of 2.35, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethoxy-2,2-bis(methoxymethyl)propane;methane;pent-1-en-3-one is sourced from PubChem (CID 161016512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).