3,3-dimethyl-1-(2-methyl-1,3-dioxolan-2-yl)butan-2-one

C10H18O3 — CID 13112440

IUPAC3,3-dimethyl-1-(2-methyl-1,3-dioxolan-2-yl)butan-2-one
SMILESCC1(CC(=O)C(C)(C)C)OCCO1
InChIInChI=1S/C10H18O3/c1-9(2,3)8(11)7-10(4)12-5-6-13-10/h5-7H2,1-4H3
InChIKeyZSFHWYJBBMIGJC-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.75
Rot. Bonds2

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

3,3-dimethyl-1-(2-methyl-1,3-dioxolan-2-yl)butan-2-one (PubChem CID 13112440) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 3,3-dimethyl-1-(2-methyl-1,3-dioxolan-2-yl)butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(2-methyl-1,3-dioxolan-2-yl)butan-2-one
PubChem CID13112440
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name3,3-dimethyl-1-(2-methyl-1,3-dioxolan-2-yl)butan-2-one
SMILESCC1(CC(=O)C(C)(C)C)OCCO1
InChIInChI=1S/C10H18O3/c1-9(2,3)8(11)7-10(4)12-5-6-13-10/h5-7H2,1-4H3
InChIKeyZSFHWYJBBMIGJC-UHFFFAOYSA-N
XLogP1.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(2-methyl-1,3-dioxolan-2-yl)butan-2-one?
The IUPAC name of 3,3-dimethyl-1-(2-methyl-1,3-dioxolan-2-yl)butan-2-one (CID 13112440) is 3,3-dimethyl-1-(2-methyl-1,3-dioxolan-2-yl)butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-(2-methyl-1,3-dioxolan-2-yl)butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-(2-methyl-1,3-dioxolan-2-yl)butan-2-one is CC1(CC(=O)C(C)(C)C)OCCO1.
What is the InChIKey of 3,3-dimethyl-1-(2-methyl-1,3-dioxolan-2-yl)butan-2-one?
The InChIKey is ZSFHWYJBBMIGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-9(2,3)8(11)7-10(4)12-5-6-13-10/h5-7H2,1-4H3.
What are the key properties of 3,3-dimethyl-1-(2-methyl-1,3-dioxolan-2-yl)butan-2-one?
3,3-dimethyl-1-(2-methyl-1,3-dioxolan-2-yl)butan-2-one has a molecular weight of 186.25 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(2-methyl-1,3-dioxolan-2-yl)butan-2-one is sourced from PubChem (CID 13112440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).