4-(2-methyl-1,3-dioxolan-2-yl)butan-2-one

C8H14O3 — CID 538377

IUPAC4-(2-methyl-1,3-dioxolan-2-yl)butan-2-one
SMILESCC(=O)CCC1(C)OCCO1
InChIInChI=1S/C8H14O3/c1-7(9)3-4-8(2)10-5-6-11-8/h3-6H2,1-2H3
InChIKeyIJDSLTPBRBKENK-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.12
Rot. Bonds3

About 4-(2-methyl-1,3-dioxolan-2-yl)butan-2-one

4-(2-methyl-1,3-dioxolan-2-yl)butan-2-one (PubChem CID 538377) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 4-(2-methyl-1,3-dioxolan-2-yl)butan-2-one.

Molecular Properties

Compound Name4-(2-methyl-1,3-dioxolan-2-yl)butan-2-one
PubChem CID538377
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name4-(2-methyl-1,3-dioxolan-2-yl)butan-2-one
SMILESCC(=O)CCC1(C)OCCO1
InChIInChI=1S/C8H14O3/c1-7(9)3-4-8(2)10-5-6-11-8/h3-6H2,1-2H3
InChIKeyIJDSLTPBRBKENK-UHFFFAOYSA-N
XLogP1.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,4-Dioxaspiro[4.5]decan-8-one
CID 567415
1,3-Dioxolane-2-propanoic acid, 2-methyl-, methyl ester
CID 560031
1,3-Dioxolane-2-propanal, 2-methyl-
CID 560040
5-(1,3-Dioxolan-2-yl)-2-pentanone
CID 11217393
(4R)-2,2-Dimethyl-1,3-dioxolane-4-propanal
CID 11263646
1,3-Dioxolane-4-propanal, 2,2-dimethyl-
CID 11367150
1-Butanone, 1-(2-methyl-1,3-dioxolan-2-yl)-
CID 12296890
1-(1,3-Dioxolan-2-yl)pentan-3-one
CID 13694384
1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-one
CID 14164723
4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-one
CID 10725866
1-(2-Propyl-1,3-dioxolan-2-yl)ethanone
CID 12296896
5-[(2-Methyloxolan-2-yl)oxy]pentan-2-one
CID 13090061

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-1,3-dioxolan-2-yl)butan-2-one?
The IUPAC name of 4-(2-methyl-1,3-dioxolan-2-yl)butan-2-one (CID 538377) is 4-(2-methyl-1,3-dioxolan-2-yl)butan-2-one.
What is the SMILES notation for 4-(2-methyl-1,3-dioxolan-2-yl)butan-2-one?
The canonical SMILES for 4-(2-methyl-1,3-dioxolan-2-yl)butan-2-one is CC(=O)CCC1(C)OCCO1.
What is the InChIKey of 4-(2-methyl-1,3-dioxolan-2-yl)butan-2-one?
The InChIKey is IJDSLTPBRBKENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-7(9)3-4-8(2)10-5-6-11-8/h3-6H2,1-2H3.
What are the key properties of 4-(2-methyl-1,3-dioxolan-2-yl)butan-2-one?
4-(2-methyl-1,3-dioxolan-2-yl)butan-2-one has a molecular weight of 158.20 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-1,3-dioxolan-2-yl)butan-2-one is sourced from PubChem (CID 538377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).