2-methyl-1-(2-methyl-1,3-dioxan-2-yl)butan-1-one

C10H18O3 — CID 130457394

IUPAC2-methyl-1-(2-methyl-1,3-dioxan-2-yl)butan-1-one
SMILESCCC(C)C(=O)C1(C)OCCCO1
InChIInChI=1S/C10H18O3/c1-4-8(2)9(11)10(3)12-6-5-7-13-10/h8H,4-7H2,1-3H3
InChIKeyHJUOHAATVQOMKQ-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.75
Rot. Bonds3

About 2-methyl-1-(2-methyl-1,3-dioxan-2-yl)butan-1-one

2-methyl-1-(2-methyl-1,3-dioxan-2-yl)butan-1-one (PubChem CID 130457394) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-1,3-dioxan-2-yl)butan-1-one.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-1,3-dioxan-2-yl)butan-1-one
PubChem CID130457394
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name2-methyl-1-(2-methyl-1,3-dioxan-2-yl)butan-1-one
SMILESCCC(C)C(=O)C1(C)OCCCO1
InChIInChI=1S/C10H18O3/c1-4-8(2)9(11)10(3)12-6-5-7-13-10/h8H,4-7H2,1-3H3
InChIKeyHJUOHAATVQOMKQ-UHFFFAOYSA-N
XLogP1.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dichloro-1-(2-methyl-1,3-dioxolan-2-yl)ethanone
CID 21471052
1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbutan-1-one
CID 130410565
1-(1-pentan-3-ylcyclohexyl)ethanone
CID 67989831
[(3S)-3-methyl-1,4-dioxaspiro[4.5]decan-3-yl] 2-methylbutanoate
CID 172693361
2-methyl-1-(3-methylpyrrolidin-3-yl)butan-1-one
CID 116569893
1-(2-amino-1-hydroxycyclopropyl)-2-methylbutan-1-one
CID 89137891
2-but-2-en-2-yl-2-methyl-1,3-dioxane
CID 69101974
1-(4-ethyl-1-bicyclo[2.2.1]heptanyl)-2-methylbutan-1-one
CID 142382393
methyl N-[1-(2-methylbutanoyl)cyclopentyl]carbamate
CID 130410398
3-methylbutan-2-one;3-methylpentan-2-one
CID 159429251
2-methyl-3-(2-methyloxan-2-yl)oxypropanoic acid
CID 139751509
3,3,3-trifluoro-N-[1-(2-methylbutanoyl)cyclohexyl]propanamide
CID 130457162

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-1,3-dioxan-2-yl)butan-1-one?
The IUPAC name of 2-methyl-1-(2-methyl-1,3-dioxan-2-yl)butan-1-one (CID 130457394) is 2-methyl-1-(2-methyl-1,3-dioxan-2-yl)butan-1-one.
What is the SMILES notation for 2-methyl-1-(2-methyl-1,3-dioxan-2-yl)butan-1-one?
The canonical SMILES for 2-methyl-1-(2-methyl-1,3-dioxan-2-yl)butan-1-one is CCC(C)C(=O)C1(C)OCCCO1.
What is the InChIKey of 2-methyl-1-(2-methyl-1,3-dioxan-2-yl)butan-1-one?
The InChIKey is HJUOHAATVQOMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-4-8(2)9(11)10(3)12-6-5-7-13-10/h8H,4-7H2,1-3H3.
What are the key properties of 2-methyl-1-(2-methyl-1,3-dioxan-2-yl)butan-1-one?
2-methyl-1-(2-methyl-1,3-dioxan-2-yl)butan-1-one has a molecular weight of 186.25 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyl-1,3-dioxan-2-yl)butan-1-one is sourced from PubChem (CID 130457394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).