5-hydroxyheptan-2-yl acetate

C9H18O3 — CID 22892695

IUPAC5-hydroxyheptan-2-yl acetate
SMILESCCC(O)CCC(C)OC(C)=O
InChIInChI=1S/C9H18O3/c1-4-9(11)6-5-7(2)12-8(3)10/h7,9,11H,4-6H2,1-3H3
InChIKeyMGPQNAFCWKXFOK-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.49
Rot. Bonds5

About 5-hydroxyheptan-2-yl acetate

5-hydroxyheptan-2-yl acetate (PubChem CID 22892695) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 5-hydroxyheptan-2-yl acetate.

Molecular Properties

Compound Name5-hydroxyheptan-2-yl acetate
PubChem CID22892695
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name5-hydroxyheptan-2-yl acetate
SMILESCCC(O)CCC(C)OC(C)=O
InChIInChI=1S/C9H18O3/c1-4-9(11)6-5-7(2)12-8(3)10/h7,9,11H,4-6H2,1-3H3
InChIKeyMGPQNAFCWKXFOK-UHFFFAOYSA-N
XLogP1.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

azane;pentan-2-yl acetate
CID 174372937
[(2R,6R)-6-acetyloxyheptan-2-yl] acetate
CID 100950858
butane;butan-2-ol;2-chlorobutane;hexan-3-ol;hexan-2-yl acetate
CID 165054188
[(2R,5S)-5-acetyloxyhexan-2-yl] 2,2,2-trideuterioacetate
CID 11769646
hexan-2-yl acetate;methane
CID 159910641
6-methoxyheptan-3-ol;2-methylprop-2-enoic acid
CID 174791222
pentacosan-2-yl acetate
CID 173416941
sodium;butan-2-ol;butan-2-yl acetate;methane;hydroxide
CID 169429700
4-hydroxyoctan-2-yl acetate
CID 21337080
4-acetyloxypentanoic acid
CID 14737198
butan-2-yl acetate;2-methylpropan-1-ol
CID 158287045
butan-2-ol;butan-2-yl acetate;(E)-but-2-ene
CID 167575507

Frequently Asked Questions

What is the IUPAC name of 5-hydroxyheptan-2-yl acetate?
The IUPAC name of 5-hydroxyheptan-2-yl acetate (CID 22892695) is 5-hydroxyheptan-2-yl acetate.
What is the SMILES notation for 5-hydroxyheptan-2-yl acetate?
The canonical SMILES for 5-hydroxyheptan-2-yl acetate is CCC(O)CCC(C)OC(C)=O.
What is the InChIKey of 5-hydroxyheptan-2-yl acetate?
The InChIKey is MGPQNAFCWKXFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-4-9(11)6-5-7(2)12-8(3)10/h7,9,11H,4-6H2,1-3H3.
What are the key properties of 5-hydroxyheptan-2-yl acetate?
5-hydroxyheptan-2-yl acetate has a molecular weight of 174.24 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxyheptan-2-yl acetate is sourced from PubChem (CID 22892695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).