6-(1,3-dioxan-2-yl)hexyl acetate

C12H22O4 — CID 13162578

IUPAC6-(1,3-dioxan-2-yl)hexyl acetate
SMILESCC(=O)OCCCCCCC1OCCCO1
InChIInChI=1S/C12H22O4/c1-11(13)14-8-5-3-2-4-7-12-15-9-6-10-16-12/h12H,2-10H2,1H3
InChIKeyQNCCEKOOCZVIOO-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.26
Rot. Bonds7

About 6-(1,3-dioxan-2-yl)hexyl acetate

6-(1,3-dioxan-2-yl)hexyl acetate (PubChem CID 13162578) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 6-(1,3-dioxan-2-yl)hexyl acetate.

Molecular Properties

Compound Name6-(1,3-dioxan-2-yl)hexyl acetate
PubChem CID13162578
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name6-(1,3-dioxan-2-yl)hexyl acetate
SMILESCC(=O)OCCCCCCC1OCCCO1
InChIInChI=1S/C12H22O4/c1-11(13)14-8-5-3-2-4-7-12-15-9-6-10-16-12/h12H,2-10H2,1H3
InChIKeyQNCCEKOOCZVIOO-UHFFFAOYSA-N
XLogP2.26
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-dioxan-2-yl)hexyl acetate?
The IUPAC name of 6-(1,3-dioxan-2-yl)hexyl acetate (CID 13162578) is 6-(1,3-dioxan-2-yl)hexyl acetate.
What is the SMILES notation for 6-(1,3-dioxan-2-yl)hexyl acetate?
The canonical SMILES for 6-(1,3-dioxan-2-yl)hexyl acetate is CC(=O)OCCCCCCC1OCCCO1.
What is the InChIKey of 6-(1,3-dioxan-2-yl)hexyl acetate?
The InChIKey is QNCCEKOOCZVIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-11(13)14-8-5-3-2-4-7-12-15-9-6-10-16-12/h12H,2-10H2,1H3.
What are the key properties of 6-(1,3-dioxan-2-yl)hexyl acetate?
6-(1,3-dioxan-2-yl)hexyl acetate has a molecular weight of 230.30 g/mol, XLogP of 2.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-dioxan-2-yl)hexyl acetate is sourced from PubChem (CID 13162578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).