methane;4-(5-methyl-1,3-dioxan-5-yl)butan-2-one

C11H24O3 — CID 157457109

IUPACmethane;4-(5-methyl-1,3-dioxan-5-yl)butan-2-one
SMILESC.C.CC(=O)CCC1(C)COCOC1
InChIInChI=1S/C9H16O3.2CH4/c1-8(10)3-4-9(2)5-11-7-12-6-9;;/h3-7H2,1-2H3;2*1H4
InChIKeyBTMJUUGRAQFLTK-UHFFFAOYSA-N
MW204.31 g/mol
LogP2.64
Rot. Bonds3

About methane;4-(5-methyl-1,3-dioxan-5-yl)butan-2-one

methane;4-(5-methyl-1,3-dioxan-5-yl)butan-2-one (PubChem CID 157457109) has the molecular formula C11H24O3 and a molecular weight of 204.31 g/mol. Its IUPAC name is methane;4-(5-methyl-1,3-dioxan-5-yl)butan-2-one.

Molecular Properties

Compound Namemethane;4-(5-methyl-1,3-dioxan-5-yl)butan-2-one
PubChem CID157457109
Molecular FormulaC11H24O3
Molecular Weight204.31 g/mol
Exact Mass204.17
IUPAC Namemethane;4-(5-methyl-1,3-dioxan-5-yl)butan-2-one
SMILESC.C.CC(=O)CCC1(C)COCOC1
InChIInChI=1S/C9H16O3.2CH4/c1-8(10)3-4-9(2)5-11-7-12-6-9;;/h3-7H2,1-2H3;2*1H4
InChIKeyBTMJUUGRAQFLTK-UHFFFAOYSA-N
XLogP2.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.31
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methane;4-(5-methyl-1,3-dioxan-5-yl)butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methane;4-(5-methyl-1,3-dioxan-5-yl)butan-2-one?
The IUPAC name of methane;4-(5-methyl-1,3-dioxan-5-yl)butan-2-one (CID 157457109) is methane;4-(5-methyl-1,3-dioxan-5-yl)butan-2-one.
What is the SMILES notation for methane;4-(5-methyl-1,3-dioxan-5-yl)butan-2-one?
The canonical SMILES for methane;4-(5-methyl-1,3-dioxan-5-yl)butan-2-one is C.C.CC(=O)CCC1(C)COCOC1.
What is the InChIKey of methane;4-(5-methyl-1,3-dioxan-5-yl)butan-2-one?
The InChIKey is BTMJUUGRAQFLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3.2CH4/c1-8(10)3-4-9(2)5-11-7-12-6-9;;/h3-7H2,1-2H3;2*1H4.
What are the key properties of methane;4-(5-methyl-1,3-dioxan-5-yl)butan-2-one?
methane;4-(5-methyl-1,3-dioxan-5-yl)butan-2-one has a molecular weight of 204.31 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methane;4-(5-methyl-1,3-dioxan-5-yl)butan-2-one is sourced from PubChem (CID 157457109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).