3-hydroxy-4-methyl-1-propoxypentan-2-one

C9H18O3 — CID 103455114

IUPAC3-hydroxy-4-methyl-1-propoxypentan-2-one
SMILESCCCOCC(=O)C(O)C(C)C
InChIInChI=1S/C9H18O3/c1-4-5-12-6-8(10)9(11)7(2)3/h7,9,11H,4-6H2,1-3H3
InChIKeyIWRSXEAWNNFBOJ-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.00
Rot. Bonds6

About 3-hydroxy-4-methyl-1-propoxypentan-2-one

3-hydroxy-4-methyl-1-propoxypentan-2-one (PubChem CID 103455114) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 3-hydroxy-4-methyl-1-propoxypentan-2-one.

Molecular Properties

Compound Name3-hydroxy-4-methyl-1-propoxypentan-2-one
PubChem CID103455114
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name3-hydroxy-4-methyl-1-propoxypentan-2-one
SMILESCCCOCC(=O)C(O)C(C)C
InChIInChI=1S/C9H18O3/c1-4-5-12-6-8(10)9(11)7(2)3/h7,9,11H,4-6H2,1-3H3
InChIKeyIWRSXEAWNNFBOJ-UHFFFAOYSA-N
XLogP1.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropyl-1-hydroxy-3-propoxypropan-2-one
CID 103455690
2-(3-methyl-2-oxobutoxy)ethyl 2-propoxyacetate
CID 134509528
3-ethoxy-4,4-dimethyl-1-propoxypentan-2-one
CID 116709951
ethyl 2-chloro-3-oxo-4-propoxybutanoate
CID 137394703
3-ethoxy-1-propoxypentan-2-one
CID 116707576
4,5,5-trimethyl-1-propoxyhexan-2-one
CID 115783179
2,3-dihydroxybutanedioic acid;2-(2-hydroxyethoxy)ethanol;2-(2-propoxyethoxy)ethanol
CID 87459170
3-methyl-1-octoxybutan-2-one
CID 79395120
N-propan-2-yl-2-[(2-propoxyacetyl)amino]propanamide
CID 107941779
N-(2,3-dihydroxypropyl)-2-propoxyacetamide
CID 107939672
N-[2-(methylamino)propyl]-2-propoxyacetamide
CID 107938536
1-ethoxy-4-ethyl-3-hydroxyhexan-2-one
CID 103458441

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-methyl-1-propoxypentan-2-one?
The IUPAC name of 3-hydroxy-4-methyl-1-propoxypentan-2-one (CID 103455114) is 3-hydroxy-4-methyl-1-propoxypentan-2-one.
What is the SMILES notation for 3-hydroxy-4-methyl-1-propoxypentan-2-one?
The canonical SMILES for 3-hydroxy-4-methyl-1-propoxypentan-2-one is CCCOCC(=O)C(O)C(C)C.
What is the InChIKey of 3-hydroxy-4-methyl-1-propoxypentan-2-one?
The InChIKey is IWRSXEAWNNFBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-4-5-12-6-8(10)9(11)7(2)3/h7,9,11H,4-6H2,1-3H3.
What are the key properties of 3-hydroxy-4-methyl-1-propoxypentan-2-one?
3-hydroxy-4-methyl-1-propoxypentan-2-one has a molecular weight of 174.24 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-methyl-1-propoxypentan-2-one is sourced from PubChem (CID 103455114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).