7-hydroxy-3-(2-hydroxyethyl)heptan-2-one

C9H18O3 — CID 22345924

IUPAC7-hydroxy-3-(2-hydroxyethyl)heptan-2-one
SMILESCC(=O)C(CCO)CCCCO
InChIInChI=1S/C9H18O3/c1-8(12)9(5-7-11)4-2-3-6-10/h9-11H,2-7H2,1H3
InChIKeyXKGBWNHNIWACQB-UHFFFAOYSA-N
MW174.24 g/mol
LogP0.74
Rot. Bonds7

About 7-hydroxy-3-(2-hydroxyethyl)heptan-2-one

7-hydroxy-3-(2-hydroxyethyl)heptan-2-one (PubChem CID 22345924) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 7-hydroxy-3-(2-hydroxyethyl)heptan-2-one.

Molecular Properties

Compound Name7-hydroxy-3-(2-hydroxyethyl)heptan-2-one
PubChem CID22345924
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name7-hydroxy-3-(2-hydroxyethyl)heptan-2-one
SMILESCC(=O)C(CCO)CCCCO
InChIInChI=1S/C9H18O3/c1-8(12)9(5-7-11)4-2-3-6-10/h9-11H,2-7H2,1H3
InChIKeyXKGBWNHNIWACQB-UHFFFAOYSA-N
XLogP0.74
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-3-(2-hydroxyethyl)heptan-2-one?
The IUPAC name of 7-hydroxy-3-(2-hydroxyethyl)heptan-2-one (CID 22345924) is 7-hydroxy-3-(2-hydroxyethyl)heptan-2-one.
What is the SMILES notation for 7-hydroxy-3-(2-hydroxyethyl)heptan-2-one?
The canonical SMILES for 7-hydroxy-3-(2-hydroxyethyl)heptan-2-one is CC(=O)C(CCO)CCCCO.
What is the InChIKey of 7-hydroxy-3-(2-hydroxyethyl)heptan-2-one?
The InChIKey is XKGBWNHNIWACQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-8(12)9(5-7-11)4-2-3-6-10/h9-11H,2-7H2,1H3.
What are the key properties of 7-hydroxy-3-(2-hydroxyethyl)heptan-2-one?
7-hydroxy-3-(2-hydroxyethyl)heptan-2-one has a molecular weight of 174.24 g/mol, XLogP of 0.74, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-3-(2-hydroxyethyl)heptan-2-one is sourced from PubChem (CID 22345924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).