1-cyclopropyl-1-hydroxy-3-propoxypropan-2-one

C9H16O3 — CID 103455690

IUPAC1-cyclopropyl-1-hydroxy-3-propoxypropan-2-one
SMILESCCCOCC(=O)C(O)C1CC1
InChIInChI=1S/C9H16O3/c1-2-5-12-6-8(10)9(11)7-3-4-7/h7,9,11H,2-6H2,1H3
InChIKeyNMIHUMPZJSQWNL-UHFFFAOYSA-N
MW172.22 g/mol
LogP0.75
Rot. Bonds6

About 1-cyclopropyl-1-hydroxy-3-propoxypropan-2-one

1-cyclopropyl-1-hydroxy-3-propoxypropan-2-one (PubChem CID 103455690) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 1-cyclopropyl-1-hydroxy-3-propoxypropan-2-one.

Molecular Properties

Compound Name1-cyclopropyl-1-hydroxy-3-propoxypropan-2-one
PubChem CID103455690
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name1-cyclopropyl-1-hydroxy-3-propoxypropan-2-one
SMILESCCCOCC(=O)C(O)C1CC1
InChIInChI=1S/C9H16O3/c1-2-5-12-6-8(10)9(11)7-3-4-7/h7,9,11H,2-6H2,1H3
InChIKeyNMIHUMPZJSQWNL-UHFFFAOYSA-N
XLogP0.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-cyclopropyl-1-hydroxy-3-propoxypropan-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

3-hydroxy-4-methyl-1-propoxypentan-2-one
CID 103455114
1-cyclohexyl-1-hydroxy-3-propan-2-yloxypropan-2-one
CID 103457527
2-(3-methyl-2-oxobutoxy)ethyl 2-propoxyacetate
CID 134509528
3-cyclopropyl-1-ethoxybutan-2-one
CID 115783017
1-cyclopropyl-1-hydroxy-4-methylhexan-2-one
CID 103455899
ethyl 2-chloro-3-oxo-4-propoxybutanoate
CID 137394703
3-ethoxy-1-propoxypentan-2-one
CID 116707576
2-propoxy-1-pyrrolidin-2-ylethanone
CID 116547460
1-cyclopropyl-3-ethoxy-1-methoxypropan-2-one
CID 116709178
1-(4,4-dimethylcyclohexyl)-2-propoxyethanone
CID 79567432
2-bromobutyl 2-propoxyacetate
CID 164663854
3-ethoxy-4,4-dimethyl-1-propoxypentan-2-one
CID 116709951

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-1-hydroxy-3-propoxypropan-2-one?
The IUPAC name of 1-cyclopropyl-1-hydroxy-3-propoxypropan-2-one (CID 103455690) is 1-cyclopropyl-1-hydroxy-3-propoxypropan-2-one.
What is the SMILES notation for 1-cyclopropyl-1-hydroxy-3-propoxypropan-2-one?
The canonical SMILES for 1-cyclopropyl-1-hydroxy-3-propoxypropan-2-one is CCCOCC(=O)C(O)C1CC1.
What is the InChIKey of 1-cyclopropyl-1-hydroxy-3-propoxypropan-2-one?
The InChIKey is NMIHUMPZJSQWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-2-5-12-6-8(10)9(11)7-3-4-7/h7,9,11H,2-6H2,1H3.
What are the key properties of 1-cyclopropyl-1-hydroxy-3-propoxypropan-2-one?
1-cyclopropyl-1-hydroxy-3-propoxypropan-2-one has a molecular weight of 172.22 g/mol, XLogP of 0.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-1-hydroxy-3-propoxypropan-2-one is sourced from PubChem (CID 103455690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).