5-(1,3-dioxolan-2-yl)hexan-2-one

C9H16O3 — CID 20556355

IUPAC5-(1,3-dioxolan-2-yl)hexan-2-one
SMILESCC(=O)CCC(C)C1OCCO1
InChIInChI=1S/C9H16O3/c1-7(3-4-8(2)10)9-11-5-6-12-9/h7,9H,3-6H2,1-2H3
InChIKeyINWCCSQVKUYUBW-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.36
Rot. Bonds4

About 5-(1,3-dioxolan-2-yl)hexan-2-one

5-(1,3-dioxolan-2-yl)hexan-2-one (PubChem CID 20556355) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 5-(1,3-dioxolan-2-yl)hexan-2-one.

Molecular Properties

Compound Name5-(1,3-dioxolan-2-yl)hexan-2-one
PubChem CID20556355
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name5-(1,3-dioxolan-2-yl)hexan-2-one
SMILESCC(=O)CCC(C)C1OCCO1
InChIInChI=1S/C9H16O3/c1-7(3-4-8(2)10)9-11-5-6-12-9/h7,9H,3-6H2,1-2H3
InChIKeyINWCCSQVKUYUBW-UHFFFAOYSA-N
XLogP1.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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 5-(1,3-dioxolan-2-yl)hexan-2-one?
The IUPAC name of 5-(1,3-dioxolan-2-yl)hexan-2-one (CID 20556355) is 5-(1,3-dioxolan-2-yl)hexan-2-one.
What is the SMILES notation for 5-(1,3-dioxolan-2-yl)hexan-2-one?
The canonical SMILES for 5-(1,3-dioxolan-2-yl)hexan-2-one is CC(=O)CCC(C)C1OCCO1.
What is the InChIKey of 5-(1,3-dioxolan-2-yl)hexan-2-one?
The InChIKey is INWCCSQVKUYUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-7(3-4-8(2)10)9-11-5-6-12-9/h7,9H,3-6H2,1-2H3.
What are the key properties of 5-(1,3-dioxolan-2-yl)hexan-2-one?
5-(1,3-dioxolan-2-yl)hexan-2-one has a molecular weight of 172.22 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dioxolan-2-yl)hexan-2-one is sourced from PubChem (CID 20556355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).