6-hydroxyhexan-2-yl acetate

C8H16O3 — CID 15812148

IUPAC6-hydroxyhexan-2-yl acetate
SMILESCC(=O)OC(C)CCCCO
InChIInChI=1S/C8H16O3/c1-7(11-8(2)10)5-3-4-6-9/h7,9H,3-6H2,1-2H3
InChIKeyZXKPHTVUWHNDBK-UHFFFAOYSA-N
MW160.21 g/mol
LogP1.10
Rot. Bonds5

About 6-hydroxyhexan-2-yl acetate

6-hydroxyhexan-2-yl acetate (PubChem CID 15812148) has the molecular formula C8H16O3 and a molecular weight of 160.21 g/mol. Its IUPAC name is 6-hydroxyhexan-2-yl acetate.

Molecular Properties

Compound Name6-hydroxyhexan-2-yl acetate
PubChem CID15812148
Molecular FormulaC8H16O3
Molecular Weight160.21 g/mol
Exact Mass160.11
IUPAC Name6-hydroxyhexan-2-yl acetate
SMILESCC(=O)OC(C)CCCCO
InChIInChI=1S/C8H16O3/c1-7(11-8(2)10)5-3-4-6-9/h7,9H,3-6H2,1-2H3
InChIKeyZXKPHTVUWHNDBK-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

[(2R,6R)-6-acetyloxyheptan-2-yl] acetate
CID 100950858
[(2R)-6-bromohexan-2-yl] acetate
CID 12619445
pentacosan-2-yl acetate
CID 173416941
bis(6-hydroxyhexan-2-yl) hexanedioate
CID 57127239
hexan-2-yl acetate;methane
CID 159910641
10-hydroxydecan-2-yl propanoate
CID 123501061
7-acetyloxyoctanoic acid
CID 14119881
(5R)-5-acetyloxyhexanoic acid
CID 87649956
[(2R)-12-oxododecan-2-yl] acetate
CID 102367359
[(2S)-8-oxooctan-2-yl] acetate
CID 72946999
5-trihydroxysilylpentan-2-yl acetate
CID 90797840
(8-methyl-7-oxonon-8-en-2-yl) acetate
CID 118877704

Frequently Asked Questions

What is the IUPAC name of 6-hydroxyhexan-2-yl acetate?
The IUPAC name of 6-hydroxyhexan-2-yl acetate (CID 15812148) is 6-hydroxyhexan-2-yl acetate.
What is the SMILES notation for 6-hydroxyhexan-2-yl acetate?
The canonical SMILES for 6-hydroxyhexan-2-yl acetate is CC(=O)OC(C)CCCCO.
What is the InChIKey of 6-hydroxyhexan-2-yl acetate?
The InChIKey is ZXKPHTVUWHNDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3/c1-7(11-8(2)10)5-3-4-6-9/h7,9H,3-6H2,1-2H3.
What are the key properties of 6-hydroxyhexan-2-yl acetate?
6-hydroxyhexan-2-yl 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 6-hydroxyhexan-2-yl acetate is sourced from PubChem (CID 15812148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).