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

C9H16O3 — CID 10749713

IUPAC6-(1,3-dioxolan-2-yl)hexan-2-one
SMILESCC(=O)CCCCC1OCCO1
InChIInChI=1S/C9H16O3/c1-8(10)4-2-3-5-9-11-6-7-12-9/h9H,2-7H2,1H3
InChIKeyXRQVWVDGSDPTCL-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.51
Rot. Bonds5

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

6-(1,3-dioxolan-2-yl)hexan-2-one (PubChem CID 10749713) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 6-(1,3-dioxolan-2-yl)hexan-2-one.

Molecular Properties

Compound Name6-(1,3-dioxolan-2-yl)hexan-2-one
PubChem CID10749713
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name6-(1,3-dioxolan-2-yl)hexan-2-one
SMILESCC(=O)CCCCC1OCCO1
InChIInChI=1S/C9H16O3/c1-8(10)4-2-3-5-9-11-6-7-12-9/h9H,2-7H2,1H3
InChIKeyXRQVWVDGSDPTCL-UHFFFAOYSA-N
XLogP1.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-dioxolan-2-yl)hexan-2-one?
The IUPAC name of 6-(1,3-dioxolan-2-yl)hexan-2-one (CID 10749713) is 6-(1,3-dioxolan-2-yl)hexan-2-one.
What is the SMILES notation for 6-(1,3-dioxolan-2-yl)hexan-2-one?
The canonical SMILES for 6-(1,3-dioxolan-2-yl)hexan-2-one is CC(=O)CCCCC1OCCO1.
What is the InChIKey of 6-(1,3-dioxolan-2-yl)hexan-2-one?
The InChIKey is XRQVWVDGSDPTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-8(10)4-2-3-5-9-11-6-7-12-9/h9H,2-7H2,1H3.
What are the key properties of 6-(1,3-dioxolan-2-yl)hexan-2-one?
6-(1,3-dioxolan-2-yl)hexan-2-one has a molecular weight of 172.22 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-dioxolan-2-yl)hexan-2-one is sourced from PubChem (CID 10749713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).