3-(1,3-dioxolan-2-yl)-6-methylheptan-2-one

C11H20O3 — CID 69044343

IUPAC3-(1,3-dioxolan-2-yl)-6-methylheptan-2-one
SMILESCC(=O)C(CCC(C)C)C1OCCO1
InChIInChI=1S/C11H20O3/c1-8(2)4-5-10(9(3)12)11-13-6-7-14-11/h8,10-11H,4-7H2,1-3H3
InChIKeyGDSADVYAIYYFAC-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.00
Rot. Bonds5

About 3-(1,3-dioxolan-2-yl)-6-methylheptan-2-one

3-(1,3-dioxolan-2-yl)-6-methylheptan-2-one (PubChem CID 69044343) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is 3-(1,3-dioxolan-2-yl)-6-methylheptan-2-one.

Molecular Properties

Compound Name3-(1,3-dioxolan-2-yl)-6-methylheptan-2-one
PubChem CID69044343
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name3-(1,3-dioxolan-2-yl)-6-methylheptan-2-one
SMILESCC(=O)C(CCC(C)C)C1OCCO1
InChIInChI=1S/C11H20O3/c1-8(2)4-5-10(9(3)12)11-13-6-7-14-11/h8,10-11H,4-7H2,1-3H3
InChIKeyGDSADVYAIYYFAC-UHFFFAOYSA-N
XLogP2.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxolan-2-yl)-6-methylheptan-2-one?
The IUPAC name of 3-(1,3-dioxolan-2-yl)-6-methylheptan-2-one (CID 69044343) is 3-(1,3-dioxolan-2-yl)-6-methylheptan-2-one.
What is the SMILES notation for 3-(1,3-dioxolan-2-yl)-6-methylheptan-2-one?
The canonical SMILES for 3-(1,3-dioxolan-2-yl)-6-methylheptan-2-one is CC(=O)C(CCC(C)C)C1OCCO1.
What is the InChIKey of 3-(1,3-dioxolan-2-yl)-6-methylheptan-2-one?
The InChIKey is GDSADVYAIYYFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-8(2)4-5-10(9(3)12)11-13-6-7-14-11/h8,10-11H,4-7H2,1-3H3.
What are the key properties of 3-(1,3-dioxolan-2-yl)-6-methylheptan-2-one?
3-(1,3-dioxolan-2-yl)-6-methylheptan-2-one has a molecular weight of 200.28 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxolan-2-yl)-6-methylheptan-2-one is sourced from PubChem (CID 69044343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).