4,6-dihydroxyheptan-2-yl acetate

C9H18O4 — CID 118653103

IUPAC4,6-dihydroxyheptan-2-yl acetate
SMILESCC(=O)OC(C)CC(O)CC(C)O
InChIInChI=1S/C9H18O4/c1-6(10)4-9(12)5-7(2)13-8(3)11/h6-7,9-10,12H,4-5H2,1-3H3
InChIKeyGMCWGYMEBPCOJW-UHFFFAOYSA-N
MW190.24 g/mol
LogP0.46
Rot. Bonds5

About 4,6-dihydroxyheptan-2-yl acetate

4,6-dihydroxyheptan-2-yl acetate (PubChem CID 118653103) has the molecular formula C9H18O4 and a molecular weight of 190.24 g/mol. Its IUPAC name is 4,6-dihydroxyheptan-2-yl acetate.

Molecular Properties

Compound Name4,6-dihydroxyheptan-2-yl acetate
PubChem CID118653103
Molecular FormulaC9H18O4
Molecular Weight190.24 g/mol
Exact Mass190.12
IUPAC Name4,6-dihydroxyheptan-2-yl acetate
SMILESCC(=O)OC(C)CC(O)CC(C)O
InChIInChI=1S/C9H18O4/c1-6(10)4-9(12)5-7(2)13-8(3)11/h6-7,9-10,12H,4-5H2,1-3H3
InChIKeyGMCWGYMEBPCOJW-UHFFFAOYSA-N
XLogP0.46
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R,4S)-4-hydroxypentan-2-yl] acetate
CID 12014618
4-hydroxypentan-2-yl acetate;methane
CID 161366769
4-hydroxyoctan-2-yl acetate
CID 21337080
4-acetyloxy-2-methylpentanoic acid
CID 172684875
4,6-diacetyloxyoctan-2-yl acetate;ethenyl acetate;octane-2,4,6-triol
CID 159529303
1-(2-acetyloxypropyldiazenyl)propan-2-yl acetate
CID 22363633
[(2S,4S)-4-hydroxypentan-2-yl] methyl carbonate
CID 131855497
2-acetyloxypropyl acetate;propan-2-one
CID 159489239
5-hydroxyheptan-2-yl acetate
CID 22892695
sodium;butan-2-ol;butan-2-yl acetate;methane;hydroxide
CID 169429700
ethyl 4-hydroxypentan-2-yl carbonate
CID 131742457
(3,6-diacetyloxy-2,4-dimethylheptyl) acetate
CID 538676

Frequently Asked Questions

What is the IUPAC name of 4,6-dihydroxyheptan-2-yl acetate?
The IUPAC name of 4,6-dihydroxyheptan-2-yl acetate (CID 118653103) is 4,6-dihydroxyheptan-2-yl acetate.
What is the SMILES notation for 4,6-dihydroxyheptan-2-yl acetate?
The canonical SMILES for 4,6-dihydroxyheptan-2-yl acetate is CC(=O)OC(C)CC(O)CC(C)O.
What is the InChIKey of 4,6-dihydroxyheptan-2-yl acetate?
The InChIKey is GMCWGYMEBPCOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4/c1-6(10)4-9(12)5-7(2)13-8(3)11/h6-7,9-10,12H,4-5H2,1-3H3.
What are the key properties of 4,6-dihydroxyheptan-2-yl acetate?
4,6-dihydroxyheptan-2-yl acetate has a molecular weight of 190.24 g/mol, XLogP of 0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dihydroxyheptan-2-yl acetate is sourced from PubChem (CID 118653103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).