5-methoxypentan-2-one acetate

C8H15O4- — CID 123446374

IUPAC5-methoxypentan-2-one acetate
SMILESCC(=O)[O-].COCCCC(C)=O
InChIInChI=1S/C6H12O2.C2H4O2/c1-6(7)4-3-5-8-2;1-2(3)4/h3-5H2,1-2H3;1H3,(H,3,4)/p-1
InChIKeySQAZQZVGQPEWSQ-UHFFFAOYSA-M
MW175.20 g/mol
LogP-0.24
Rot. Bonds4

About 5-methoxypentan-2-one acetate

5-methoxypentan-2-one acetate (PubChem CID 123446374) has the molecular formula C8H15O4- and a molecular weight of 175.20 g/mol. Its IUPAC name is 5-methoxypentan-2-one acetate.

Molecular Properties

Compound Name5-methoxypentan-2-one acetate
PubChem CID123446374
Molecular FormulaC8H15O4-
Molecular Weight175.20 g/mol
Exact Mass175.10
IUPAC Name5-methoxypentan-2-one acetate
SMILESCC(=O)[O-].COCCCC(C)=O
InChIInChI=1S/C6H12O2.C2H4O2/c1-6(7)4-3-5-8-2;1-2(3)4/h3-5H2,1-2H3;1H3,(H,3,4)/p-1
InChIKeySQAZQZVGQPEWSQ-UHFFFAOYSA-M
XLogP-0.24
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.20
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

17-methoxyheptadecan-2-one
CID 59530855
1,8-dimethoxyoctane-4,5-dione
CID 139993978
4-methoxybutyl 5-oxohexanoate
CID 162425985
6-(3-methoxypropylsulfanyl)hexan-2-one
CID 63855950
4-methoxybutanamide
CID 22414177
hexan-2-one;2-methoxyethanol
CID 158133089
8-[4-(3-methoxypropyl)piperazin-1-yl]octan-2-one
CID 171083706
4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butan-2-one
CID 71329199
4-methoxybutanamide;hydrochloride
CID 141117964
methyl 4-methoxybutanoate
CID 542317
4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butan-2-one
CID 153276611
disodium;1,2-dimethoxyethane;carbonate
CID 86669059

Frequently Asked Questions

What is the IUPAC name of 5-methoxypentan-2-one acetate?
The IUPAC name of 5-methoxypentan-2-one acetate (CID 123446374) is 5-methoxypentan-2-one acetate.
What is the SMILES notation for 5-methoxypentan-2-one acetate?
The canonical SMILES for 5-methoxypentan-2-one acetate is CC(=O)[O-].COCCCC(C)=O.
What is the InChIKey of 5-methoxypentan-2-one acetate?
The InChIKey is SQAZQZVGQPEWSQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H12O2.C2H4O2/c1-6(7)4-3-5-8-2;1-2(3)4/h3-5H2,1-2H3;1H3,(H,3,4)/p-1.
What are the key properties of 5-methoxypentan-2-one acetate?
5-methoxypentan-2-one acetate has a molecular weight of 175.20 g/mol, XLogP of -0.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxypentan-2-one acetate is sourced from PubChem (CID 123446374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).