3-(1-hydroxyethyl)-5-methylhexan-2-one

C9H18O2 — CID 130027593

IUPAC3-(1-hydroxyethyl)-5-methylhexan-2-one
SMILESCC(=O)C(CC(C)C)C(C)O
InChIInChI=1S/C9H18O2/c1-6(2)5-9(7(3)10)8(4)11/h6-7,9-10H,5H2,1-4H3
InChIKeyZURZRAAAEZNTTI-UHFFFAOYSA-N
MW158.24 g/mol
LogP1.62
Rot. Bonds4

About 3-(1-hydroxyethyl)-5-methylhexan-2-one

3-(1-hydroxyethyl)-5-methylhexan-2-one (PubChem CID 130027593) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 3-(1-hydroxyethyl)-5-methylhexan-2-one.

Molecular Properties

Compound Name3-(1-hydroxyethyl)-5-methylhexan-2-one
PubChem CID130027593
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name3-(1-hydroxyethyl)-5-methylhexan-2-one
SMILESCC(=O)C(CC(C)C)C(C)O
InChIInChI=1S/C9H18O2/c1-6(2)5-9(7(3)10)8(4)11/h6-7,9-10H,5H2,1-4H3
InChIKeyZURZRAAAEZNTTI-UHFFFAOYSA-N
XLogP1.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-hydroxy-3-(2-hydroxyethyl)pentan-2-one
CID 174607170
(3R)-3,5-dimethylhexan-2-ol;propan-2-one
CID 143641671
3-(1-hydroxyethyl)heptane-2,6-dione
CID 175277175
(3R,4R)-4-hydroxy-3-(2-iodoethyl)pentan-2-one
CID 102014025
5-hydroxy-3-propan-2-ylhexan-2-one
CID 79416894
5-hydroxy-3-(2-hydroxyethyl)-4-methylhexan-2-one
CID 103343985
(3R,4S,5R,6R)-3,4,5,6-tetrahydroxy-8-methylnonan-2-one
CID 159890436
(2S)-4-methyl-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pentanoic acid
CID 124634079
diethyl (2R,3R)-2,3-bis(2-methylpropyl)butanedioate
CID 100932305
2,7-dimethyl-5-propan-2-yloctan-4-one
CID 140579631
ethane;3-ethyl-5-methylhexan-2-one
CID 143623383
4-ethyl-5-hydroxyhexane-2,3-dione
CID 90904754

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxyethyl)-5-methylhexan-2-one?
The IUPAC name of 3-(1-hydroxyethyl)-5-methylhexan-2-one (CID 130027593) is 3-(1-hydroxyethyl)-5-methylhexan-2-one.
What is the SMILES notation for 3-(1-hydroxyethyl)-5-methylhexan-2-one?
The canonical SMILES for 3-(1-hydroxyethyl)-5-methylhexan-2-one is CC(=O)C(CC(C)C)C(C)O.
What is the InChIKey of 3-(1-hydroxyethyl)-5-methylhexan-2-one?
The InChIKey is ZURZRAAAEZNTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-6(2)5-9(7(3)10)8(4)11/h6-7,9-10H,5H2,1-4H3.
What are the key properties of 3-(1-hydroxyethyl)-5-methylhexan-2-one?
3-(1-hydroxyethyl)-5-methylhexan-2-one has a molecular weight of 158.24 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxyethyl)-5-methylhexan-2-one is sourced from PubChem (CID 130027593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).