5-ethyl-5-hydroxy-1-methoxyheptan-4-one

C10H20O3 — CID 103446928

IUPAC5-ethyl-5-hydroxy-1-methoxyheptan-4-one
SMILESCCC(O)(CC)C(=O)CCCOC
InChIInChI=1S/C10H20O3/c1-4-10(12,5-2)9(11)7-6-8-13-3/h12H,4-8H2,1-3H3
InChIKeyPYABKNJQYDBADX-UHFFFAOYSA-N
MW188.27 g/mol
LogP1.53
Rot. Bonds7

About 5-ethyl-5-hydroxy-1-methoxyheptan-4-one

5-ethyl-5-hydroxy-1-methoxyheptan-4-one (PubChem CID 103446928) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is 5-ethyl-5-hydroxy-1-methoxyheptan-4-one.

Molecular Properties

Compound Name5-ethyl-5-hydroxy-1-methoxyheptan-4-one
PubChem CID103446928
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Name5-ethyl-5-hydroxy-1-methoxyheptan-4-one
SMILESCCC(O)(CC)C(=O)CCCOC
InChIInChI=1S/C10H20O3/c1-4-10(12,5-2)9(11)7-6-8-13-3/h12H,4-8H2,1-3H3
InChIKeyPYABKNJQYDBADX-UHFFFAOYSA-N
XLogP1.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 51.53
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

7-methoxy-2,2-dimethylheptan-3-one
CID 58592140
3-ethyl-3-hydroxy-7-methoxy-7-methyloctan-4-one
CID 103446930
1,8-dimethoxyoctane-4,5-dione
CID 139993978
4-methoxybutanamide
CID 22414177
1-methoxy-5-methyl-5-morpholin-4-ylheptan-4-one
CID 114854047
4-methoxybutanamide;hydrochloride
CID 141117964
methyl 4-methoxybutanoate
CID 542317
1-methoxynonan-4-one
CID 65091900
2-(azepan-1-yl)-6-methoxy-2-methylhexan-3-one
CID 114854025
1-bromo-5-methoxypentan-2-one
CID 12794990
5-methoxypentan-2-one acetate
CID 123446374
6-methoxy-3-methylhexan-3-ol
CID 114851780

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-5-hydroxy-1-methoxyheptan-4-one?
The IUPAC name of 5-ethyl-5-hydroxy-1-methoxyheptan-4-one (CID 103446928) is 5-ethyl-5-hydroxy-1-methoxyheptan-4-one.
What is the SMILES notation for 5-ethyl-5-hydroxy-1-methoxyheptan-4-one?
The canonical SMILES for 5-ethyl-5-hydroxy-1-methoxyheptan-4-one is CCC(O)(CC)C(=O)CCCOC.
What is the InChIKey of 5-ethyl-5-hydroxy-1-methoxyheptan-4-one?
The InChIKey is PYABKNJQYDBADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3/c1-4-10(12,5-2)9(11)7-6-8-13-3/h12H,4-8H2,1-3H3.
What are the key properties of 5-ethyl-5-hydroxy-1-methoxyheptan-4-one?
5-ethyl-5-hydroxy-1-methoxyheptan-4-one has a molecular weight of 188.27 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-5-hydroxy-1-methoxyheptan-4-one is sourced from PubChem (CID 103446928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).