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

C9H16O3 — CID 22982773

IUPAC3-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butan-2-one
SMILESCC(=O)C(C)CC1(C)OCCO1
InChIInChI=1S/C9H16O3/c1-7(8(2)10)6-9(3)11-4-5-12-9/h7H,4-6H2,1-3H3
InChIKeyOHFNZJPTLMEYEX-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.36
Rot. Bonds3

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

3-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butan-2-one (PubChem CID 22982773) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 3-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butan-2-one.

Molecular Properties

Compound Name3-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butan-2-one
PubChem CID22982773
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name3-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butan-2-one
SMILESCC(=O)C(C)CC1(C)OCCO1
InChIInChI=1S/C9H16O3/c1-7(8(2)10)6-9(3)11-4-5-12-9/h7H,4-6H2,1-3H3
InChIKeyOHFNZJPTLMEYEX-UHFFFAOYSA-N
XLogP1.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butan-2-one?
The IUPAC name of 3-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butan-2-one (CID 22982773) is 3-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butan-2-one.
What is the SMILES notation for 3-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butan-2-one?
The canonical SMILES for 3-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butan-2-one is CC(=O)C(C)CC1(C)OCCO1.
What is the InChIKey of 3-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butan-2-one?
The InChIKey is OHFNZJPTLMEYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-7(8(2)10)6-9(3)11-4-5-12-9/h7H,4-6H2,1-3H3.
What are the key properties of 3-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butan-2-one?
3-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butan-2-one has a molecular weight of 172.22 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butan-2-one is sourced from PubChem (CID 22982773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).