5-hydroxyhexyl acetate

C8H16O3 — CID 11081972

IUPAC5-hydroxyhexyl acetate
SMILESCC(=O)OCCCCC(C)O
InChIInChI=1S/C8H16O3/c1-7(9)5-3-4-6-11-8(2)10/h7,9H,3-6H2,1-2H3
InChIKeyPEEGRZSIWNYGKS-UHFFFAOYSA-N
MW160.21 g/mol
LogP1.10
Rot. Bonds5

About 5-hydroxyhexyl acetate

5-hydroxyhexyl acetate (PubChem CID 11081972) has the molecular formula C8H16O3 and a molecular weight of 160.21 g/mol. Its IUPAC name is 5-hydroxyhexyl acetate.

Molecular Properties

Compound Name5-hydroxyhexyl acetate
PubChem CID11081972
Molecular FormulaC8H16O3
Molecular Weight160.21 g/mol
Exact Mass160.11
IUPAC Name5-hydroxyhexyl acetate
SMILESCC(=O)OCCCCC(C)O
InChIInChI=1S/C8H16O3/c1-7(9)5-3-4-6-11-8(2)10/h7,9H,3-6H2,1-2H3
InChIKeyPEEGRZSIWNYGKS-UHFFFAOYSA-N
XLogP1.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.21
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 5-hydroxyhexanoate
CID 12429702
Acetic acid, 3-hydroxyheptyl ester
CID 38364
6-Hydroxy hexyl acetate
CID 11286615
O-Acetylsorbit
CID 15693526
Mannitol 1-acetate
CID 18605700
1,5-Hexanediol diacetate
CID 10608172
(1R,3R)-1,3-diacetoxy-5-hydroxy-cyclohexane
CID 11183526
5-Hydroxynonyl acetate
CID 11127341
1,3-Cyclohexanediol, monoacetate, (1S,3R)-
CID 11636845
Ethyl (s)-5-hydroxyhexanoate
CID 12429703
[(1R,3S)-3-hydroxycyclohexyl] acetate
CID 16081046
[(2S,3R,4R,5R)-3,5-dihydroxy-2,4,6-trimethoxyhexyl] acetate
CID 53837984

Frequently Asked Questions

What is the IUPAC name of 5-hydroxyhexyl acetate?
The IUPAC name of 5-hydroxyhexyl acetate (CID 11081972) is 5-hydroxyhexyl acetate.
What is the SMILES notation for 5-hydroxyhexyl acetate?
The canonical SMILES for 5-hydroxyhexyl acetate is CC(=O)OCCCCC(C)O.
What is the InChIKey of 5-hydroxyhexyl acetate?
The InChIKey is PEEGRZSIWNYGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3/c1-7(9)5-3-4-6-11-8(2)10/h7,9H,3-6H2,1-2H3.
What are the key properties of 5-hydroxyhexyl acetate?
5-hydroxyhexyl acetate has a molecular weight of 160.21 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxyhexyl acetate is sourced from PubChem (CID 11081972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).