4-acetyloxybutanoic acid;3,3-dimethylaziridin-2-one

C10H17NO5 — CID 138698588

IUPAC4-acetyloxybutanoic acid;3,3-dimethylaziridin-2-one
SMILESCC(=O)OCCCC(=O)O.CC1(C)NC1=O
InChIInChI=1S/C6H10O4.C4H7NO/c1-5(7)10-4-2-3-6(8)9;1-4(2)3(6)5-4/h2-4H2,1H3,(H,8,9);1-2H3,(H,5,6)
InChIKeyMNHPABOXCQHTDH-UHFFFAOYSA-N
MW231.25 g/mol
LogP0.31
Rot. Bonds4

About 4-acetyloxybutanoic acid;3,3-dimethylaziridin-2-one

4-acetyloxybutanoic acid;3,3-dimethylaziridin-2-one (PubChem CID 138698588) has the molecular formula C10H17NO5 and a molecular weight of 231.25 g/mol. Its IUPAC name is 4-acetyloxybutanoic acid;3,3-dimethylaziridin-2-one.

Molecular Properties

Compound Name4-acetyloxybutanoic acid;3,3-dimethylaziridin-2-one
PubChem CID138698588
Molecular FormulaC10H17NO5
Molecular Weight231.25 g/mol
Exact Mass231.11
IUPAC Name4-acetyloxybutanoic acid;3,3-dimethylaziridin-2-one
SMILESCC(=O)OCCCC(=O)O.CC1(C)NC1=O
InChIInChI=1S/C6H10O4.C4H7NO/c1-5(7)10-4-2-3-6(8)9;1-4(2)3(6)5-4/h2-4H2,1H3,(H,8,9);1-2H3,(H,5,6)
InChIKeyMNHPABOXCQHTDH-UHFFFAOYSA-N
XLogP0.31
TPSA102.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 12642003
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CID 160822972
4-(acetyloxymethoxy)butanoic acid
CID 90487624
11-acetyloxyundecyl acetate
CID 87784419
[(Z)-dodec-7-enyl] acetate;(Z)-tetradec-9-enoic acid
CID 157118571
dodec-8-enyl acetate;(Z)-tetradec-10-enoic acid
CID 175742696
pentadec-6-enoic acid;tridec-4-enyl acetate
CID 159316398
acetic acid;butyl acetate
CID 158450873
5-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)pentanoic acid
CID 28971868
4-[2-acetyloxyethyl(cyanomethyl)amino]butanoic acid
CID 87867849

Frequently Asked Questions

What is the IUPAC name of 4-acetyloxybutanoic acid;3,3-dimethylaziridin-2-one?
The IUPAC name of 4-acetyloxybutanoic acid;3,3-dimethylaziridin-2-one (CID 138698588) is 4-acetyloxybutanoic acid;3,3-dimethylaziridin-2-one.
What is the SMILES notation for 4-acetyloxybutanoic acid;3,3-dimethylaziridin-2-one?
The canonical SMILES for 4-acetyloxybutanoic acid;3,3-dimethylaziridin-2-one is CC(=O)OCCCC(=O)O.CC1(C)NC1=O.
What is the InChIKey of 4-acetyloxybutanoic acid;3,3-dimethylaziridin-2-one?
The InChIKey is MNHPABOXCQHTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4.C4H7NO/c1-5(7)10-4-2-3-6(8)9;1-4(2)3(6)5-4/h2-4H2,1H3,(H,8,9);1-2H3,(H,5,6).
What are the key properties of 4-acetyloxybutanoic acid;3,3-dimethylaziridin-2-one?
4-acetyloxybutanoic acid;3,3-dimethylaziridin-2-one has a molecular weight of 231.25 g/mol, XLogP of 0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyloxybutanoic acid;3,3-dimethylaziridin-2-one is sourced from PubChem (CID 138698588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).