5-acetyloxyhexyl acetate

C10H18O4 — CID 10608172

IUPAC5-acetyloxyhexyl acetate
SMILESCC(=O)OCCCCC(C)OC(C)=O
InChIInChI=1S/C10H18O4/c1-8(14-10(3)12)6-4-5-7-13-9(2)11/h8H,4-7H2,1-3H3
InChIKeyLFUBGEAPBLTTCK-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.67
Rot. Bonds6

About 5-acetyloxyhexyl acetate

5-acetyloxyhexyl acetate (PubChem CID 10608172) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is 5-acetyloxyhexyl acetate.

Molecular Properties

Compound Name5-acetyloxyhexyl acetate
PubChem CID10608172
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name5-acetyloxyhexyl acetate
SMILESCC(=O)OCCCCC(C)OC(C)=O
InChIInChI=1S/C10H18O4/c1-8(14-10(3)12)6-4-5-7-13-9(2)11/h8H,4-7H2,1-3H3
InChIKeyLFUBGEAPBLTTCK-UHFFFAOYSA-N
XLogP1.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.67
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 5-acetyloxyhexyl acetate?
The IUPAC name of 5-acetyloxyhexyl acetate (CID 10608172) is 5-acetyloxyhexyl acetate.
What is the SMILES notation for 5-acetyloxyhexyl acetate?
The canonical SMILES for 5-acetyloxyhexyl acetate is CC(=O)OCCCCC(C)OC(C)=O.
What is the InChIKey of 5-acetyloxyhexyl acetate?
The InChIKey is LFUBGEAPBLTTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-8(14-10(3)12)6-4-5-7-13-9(2)11/h8H,4-7H2,1-3H3.
What are the key properties of 5-acetyloxyhexyl acetate?
5-acetyloxyhexyl acetate has a molecular weight of 202.25 g/mol, XLogP of 1.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyloxyhexyl acetate is sourced from PubChem (CID 10608172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).