4-methoxyhexan-2-one;3-methoxypentanoic acid

C13H26O5 — CID 157200389

IUPAC4-methoxyhexan-2-one;3-methoxypentanoic acid
SMILESCCC(CC(=O)O)OC.CCC(CC(C)=O)OC
InChIInChI=1S/C7H14O2.C6H12O3/c1-4-7(9-3)5-6(2)8;1-3-5(9-2)4-6(7)8/h7H,4-5H2,1-3H3;5H,3-4H2,1-2H3,(H,7,8)
InChIKeyAQSPXVPBWTWOOD-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.28
Rot. Bonds8

About 4-methoxyhexan-2-one;3-methoxypentanoic acid

4-methoxyhexan-2-one;3-methoxypentanoic acid (PubChem CID 157200389) has the molecular formula C13H26O5 and a molecular weight of 262.35 g/mol. Its IUPAC name is 4-methoxyhexan-2-one;3-methoxypentanoic acid.

Molecular Properties

Compound Name4-methoxyhexan-2-one;3-methoxypentanoic acid
PubChem CID157200389
Molecular FormulaC13H26O5
Molecular Weight262.35 g/mol
Exact Mass262.18
IUPAC Name4-methoxyhexan-2-one;3-methoxypentanoic acid
SMILESCCC(CC(=O)O)OC.CCC(CC(C)=O)OC
InChIInChI=1S/C7H14O2.C6H12O3/c1-4-7(9-3)5-6(2)8;1-3-5(9-2)4-6(7)8/h7H,4-5H2,1-3H3;5H,3-4H2,1-2H3,(H,7,8)
InChIKeyAQSPXVPBWTWOOD-UHFFFAOYSA-N
XLogP2.28
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-methoxyhexan-2-one;3-methoxypentanoic acid 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-methoxypentanoic acid;pentanoic acid
CID 174739835
butan-1-ol;3-methoxypentanoic acid
CID 174606123
3-acetyloxypentanoic acid
CID 22152680
4-methoxy-2-oxohexanoic acid
CID 87467117
3-methoxypentanoic acid;styrene
CID 174406567
methyl 3-methoxy-5-oxohexanoate
CID 166967447
(3S)-3-methoxyhexanedioic acid
CID 12636073
(3R)-3,5-dimethoxy-5-oxopentanoic acid
CID 14895219
(3-carboxy-2-methoxypropyl)-trimethylazanium
CID 10219645
4-methoxyundecan-2-one
CID 14005013
3-methoxynonanoic acid
CID 139673009
4-(2-aminobutanoylamino)-3-methoxybutanoic acid
CID 103157192

Frequently Asked Questions

What is the IUPAC name of 4-methoxyhexan-2-one;3-methoxypentanoic acid?
The IUPAC name of 4-methoxyhexan-2-one;3-methoxypentanoic acid (CID 157200389) is 4-methoxyhexan-2-one;3-methoxypentanoic acid.
What is the SMILES notation for 4-methoxyhexan-2-one;3-methoxypentanoic acid?
The canonical SMILES for 4-methoxyhexan-2-one;3-methoxypentanoic acid is CCC(CC(=O)O)OC.CCC(CC(C)=O)OC.
What is the InChIKey of 4-methoxyhexan-2-one;3-methoxypentanoic acid?
The InChIKey is AQSPXVPBWTWOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2.C6H12O3/c1-4-7(9-3)5-6(2)8;1-3-5(9-2)4-6(7)8/h7H,4-5H2,1-3H3;5H,3-4H2,1-2H3,(H,7,8).
What are the key properties of 4-methoxyhexan-2-one;3-methoxypentanoic acid?
4-methoxyhexan-2-one;3-methoxypentanoic acid has a molecular weight of 262.35 g/mol, XLogP of 2.28, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxyhexan-2-one;3-methoxypentanoic acid is sourced from PubChem (CID 157200389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).