1,1,4-trimethoxy-4-methylpentan-3-one

C9H18O4 — CID 165474859

IUPAC1,1,4-trimethoxy-4-methylpentan-3-one
SMILESCOC(CC(=O)C(C)(C)OC)OC
InChIInChI=1S/C9H18O4/c1-9(2,13-5)7(10)6-8(11-3)12-4/h8H,6H2,1-5H3
InChIKeyHIURAAMCXHHRQV-UHFFFAOYSA-N
MW190.24 g/mol
LogP0.99
Rot. Bonds6

About 1,1,4-trimethoxy-4-methylpentan-3-one

1,1,4-trimethoxy-4-methylpentan-3-one (PubChem CID 165474859) has the molecular formula C9H18O4 and a molecular weight of 190.24 g/mol. Its IUPAC name is 1,1,4-trimethoxy-4-methylpentan-3-one.

Molecular Properties

Compound Name1,1,4-trimethoxy-4-methylpentan-3-one
PubChem CID165474859
Molecular FormulaC9H18O4
Molecular Weight190.24 g/mol
Exact Mass190.12
IUPAC Name1,1,4-trimethoxy-4-methylpentan-3-one
SMILESCOC(CC(=O)C(C)(C)OC)OC
InChIInChI=1S/C9H18O4/c1-9(2,13-5)7(10)6-8(11-3)12-4/h8H,6H2,1-5H3
InChIKeyHIURAAMCXHHRQV-UHFFFAOYSA-N
XLogP0.99
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Acetic acid 4,4-diethoxy-1,1-dimethyl-2-oxobutyl ester
CID 11413918
1,1-Diethoxy-4,4-dimethoxypentan-3-one
CID 22180792
1,1,4,4-Tetramethoxypentan-3-one
CID 142664162
1,1,4,4-Tetramethoxybutan-2-one
CID 115480766
4-(Dimethoxymethyl)-2,2-dimethyloxolan-3-one
CID 130646688
1,4-Dimethoxy-4-methylpentan-3-one
CID 131858776
1,1-Diethoxy-4-methoxy-4-methylpentan-3-one
CID 165874329
4-(Diethoxymethyl)-2,2-dimethyloxolan-3-one
CID 165896475

Frequently Asked Questions

What is the IUPAC name of 1,1,4-trimethoxy-4-methylpentan-3-one?
The IUPAC name of 1,1,4-trimethoxy-4-methylpentan-3-one (CID 165474859) is 1,1,4-trimethoxy-4-methylpentan-3-one.
What is the SMILES notation for 1,1,4-trimethoxy-4-methylpentan-3-one?
The canonical SMILES for 1,1,4-trimethoxy-4-methylpentan-3-one is COC(CC(=O)C(C)(C)OC)OC.
What is the InChIKey of 1,1,4-trimethoxy-4-methylpentan-3-one?
The InChIKey is HIURAAMCXHHRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4/c1-9(2,13-5)7(10)6-8(11-3)12-4/h8H,6H2,1-5H3.
What are the key properties of 1,1,4-trimethoxy-4-methylpentan-3-one?
1,1,4-trimethoxy-4-methylpentan-3-one has a molecular weight of 190.24 g/mol, XLogP of 0.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,4-trimethoxy-4-methylpentan-3-one is sourced from PubChem (CID 165474859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).