3-(1-hydroxyethyl)heptane-2,6-dione

C9H16O3 — CID 175277175

IUPAC3-(1-hydroxyethyl)heptane-2,6-dione
SMILESCC(=O)CCC(C(C)=O)C(C)O
InChIInChI=1S/C9H16O3/c1-6(10)4-5-9(7(2)11)8(3)12/h7,9,11H,4-5H2,1-3H3
InChIKeyWRQRQXMMHOBNDS-UHFFFAOYSA-N
MW172.22 g/mol
LogP0.94
Rot. Bonds5

About 3-(1-hydroxyethyl)heptane-2,6-dione

3-(1-hydroxyethyl)heptane-2,6-dione (PubChem CID 175277175) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 3-(1-hydroxyethyl)heptane-2,6-dione.

Molecular Properties

Compound Name3-(1-hydroxyethyl)heptane-2,6-dione
PubChem CID175277175
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name3-(1-hydroxyethyl)heptane-2,6-dione
SMILESCC(=O)CCC(C(C)=O)C(C)O
InChIInChI=1S/C9H16O3/c1-6(10)4-5-9(7(2)11)8(3)12/h7,9,11H,4-5H2,1-3H3
InChIKeyWRQRQXMMHOBNDS-UHFFFAOYSA-N
XLogP0.94
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-hydroxy-3-(2-hydroxyethyl)pentan-2-one
CID 174607170
(3R,4R)-4-hydroxy-3-(2-iodoethyl)pentan-2-one
CID 102014025
(5S)-5-hydroxyhexan-2-one
CID 11491928
3-(1-hydroxyethyl)-5-methylhexan-2-one
CID 130027593
5-hydroxy-3-(2-hydroxyethyl)-4-methylhexan-2-one
CID 103343985
(3R)-3-aminoheptane-2,6-dione
CID 154592232
6-hydroxy-5-methylnonan-2-one
CID 58027509
(5S)-5,6,7-trihydroxyheptan-2-one
CID 139447202
5-hydroxyoctan-2-one
CID 54022064
3-methyloctane-2,7-dione
CID 13063377
4-aminooctane-2,7-dione
CID 89306348
hexane-2,5-dione
CID 8035

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxyethyl)heptane-2,6-dione?
The IUPAC name of 3-(1-hydroxyethyl)heptane-2,6-dione (CID 175277175) is 3-(1-hydroxyethyl)heptane-2,6-dione.
What is the SMILES notation for 3-(1-hydroxyethyl)heptane-2,6-dione?
The canonical SMILES for 3-(1-hydroxyethyl)heptane-2,6-dione is CC(=O)CCC(C(C)=O)C(C)O.
What is the InChIKey of 3-(1-hydroxyethyl)heptane-2,6-dione?
The InChIKey is WRQRQXMMHOBNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-6(10)4-5-9(7(2)11)8(3)12/h7,9,11H,4-5H2,1-3H3.
What are the key properties of 3-(1-hydroxyethyl)heptane-2,6-dione?
3-(1-hydroxyethyl)heptane-2,6-dione has a molecular weight of 172.22 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxyethyl)heptane-2,6-dione is sourced from PubChem (CID 175277175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).