4-(2-hydroxyethyl)heptan-2-one

C9H18O2 — CID 143211527

IUPAC4-(2-hydroxyethyl)heptan-2-one
SMILESCCCC(CCO)CC(C)=O
InChIInChI=1S/C9H18O2/c1-3-4-9(5-6-10)7-8(2)11/h9-10H,3-7H2,1-2H3
InChIKeyLBLHKDTZFPGVRV-UHFFFAOYSA-N
MW158.24 g/mol
LogP1.76
Rot. Bonds6

About 4-(2-hydroxyethyl)heptan-2-one

4-(2-hydroxyethyl)heptan-2-one (PubChem CID 143211527) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 4-(2-hydroxyethyl)heptan-2-one.

Molecular Properties

Compound Name4-(2-hydroxyethyl)heptan-2-one
PubChem CID143211527
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name4-(2-hydroxyethyl)heptan-2-one
SMILESCCCC(CCO)CC(C)=O
InChIInChI=1S/C9H18O2/c1-3-4-9(5-6-10)7-8(2)11/h9-10H,3-7H2,1-2H3
InChIKeyLBLHKDTZFPGVRV-UHFFFAOYSA-N
XLogP1.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(2-hydroxyethyl)heptan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-propyloctan-2-one
CID 15632958
(4S)-4-ethylheptan-2-one
CID 87332428
ethane;3-propylhexan-1-ol
CID 142096808
10-hydroxy-4-(2-hydroxyethyl)decane-2,6-dione
CID 91522877
bis(hexane);4-pentylheptane-2,6-dione
CID 87439335
2-methyl-5-propyloctan-3-one
CID 130340917
(3S)-3-(aminomethyl)hexan-1-ol
CID 95566845
4,8-bis(hydroxymethyl)undecan-6-one
CID 174613691
3-propylheptan-1-ol
CID 22492543
3-(2-hydroxyethyl)nonanoic acid
CID 87790478
3-amino-N-[2-(2-hydroxyethyl)pentyl]-4-methylpentanamide
CID 106116641
ethane;4-methylheptan-2-one
CID 142986053

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethyl)heptan-2-one?
The IUPAC name of 4-(2-hydroxyethyl)heptan-2-one (CID 143211527) is 4-(2-hydroxyethyl)heptan-2-one.
What is the SMILES notation for 4-(2-hydroxyethyl)heptan-2-one?
The canonical SMILES for 4-(2-hydroxyethyl)heptan-2-one is CCCC(CCO)CC(C)=O.
What is the InChIKey of 4-(2-hydroxyethyl)heptan-2-one?
The InChIKey is LBLHKDTZFPGVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-3-4-9(5-6-10)7-8(2)11/h9-10H,3-7H2,1-2H3.
What are the key properties of 4-(2-hydroxyethyl)heptan-2-one?
4-(2-hydroxyethyl)heptan-2-one has a molecular weight of 158.24 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethyl)heptan-2-one is sourced from PubChem (CID 143211527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).