4-(3-methylbutoxy)-1-[3-(propan-2-yloxymethyl)azetidin-1-yl]butan-1-one

C16H31NO3 — CID 156820437

IUPAC4-(3-methylbutoxy)-1-[3-(propan-2-yloxymethyl)azetidin-1-yl]butan-1-one
SMILESCC(C)CCOCCCC(=O)N1CC(COC(C)C)C1
InChIInChI=1S/C16H31NO3/c1-13(2)7-9-19-8-5-6-16(18)17-10-15(11-17)12-20-14(3)4/h13-15H,5-12H2,1-4H3
InChIKeyMIZMABIHRWYLNI-UHFFFAOYSA-N
MW285.43 g/mol
LogP2.71
Rot. Bonds10

About 4-(3-methylbutoxy)-1-[3-(propan-2-yloxymethyl)azetidin-1-yl]butan-1-one

4-(3-methylbutoxy)-1-[3-(propan-2-yloxymethyl)azetidin-1-yl]butan-1-one (PubChem CID 156820437) has the molecular formula C16H31NO3 and a molecular weight of 285.43 g/mol. Its IUPAC name is 4-(3-methylbutoxy)-1-[3-(propan-2-yloxymethyl)azetidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(3-methylbutoxy)-1-[3-(propan-2-yloxymethyl)azetidin-1-yl]butan-1-one
PubChem CID156820437
Molecular FormulaC16H31NO3
Molecular Weight285.43 g/mol
Exact Mass285.23
IUPAC Name4-(3-methylbutoxy)-1-[3-(propan-2-yloxymethyl)azetidin-1-yl]butan-1-one
SMILESCC(C)CCOCCCC(=O)N1CC(COC(C)C)C1
InChIInChI=1S/C16H31NO3/c1-13(2)7-9-19-8-5-6-16(18)17-10-15(11-17)12-20-14(3)4/h13-15H,5-12H2,1-4H3
InChIKeyMIZMABIHRWYLNI-UHFFFAOYSA-N
XLogP2.71
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(3-methylbutoxy)-1-propan-2-yloxyhexan-3-one
CID 148918739
4-(3-methylbutoxy)-1-(2-propan-2-yloxy-7-azaspiro[3.5]nonan-7-yl)butan-1-one
CID 169317071
6-(3-methylbutoxy)-1-propan-2-yloxyhexan-3-one;3-methyl-1-propan-2-yloxybutane
CID 162169211
1-(3,4-dihydroxypyrrolidin-1-yl)-5-methylhexan-1-one
CID 130410946
1-[4-(2-methylpropyl)piperidin-1-yl]-5-propan-2-yloxypentan-1-one
CID 165108720
propan-2-yl 4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]butanoate
CID 121469653
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-propan-2-yloxypropan-1-one
CID 119484003
5-(4-methylpentoxy)pentan-2-one
CID 43793745
1-(3-methylbutoxy)heptan-4-one
CID 61484387
1-[4-(propan-2-yloxymethyl)piperidin-1-yl]ethanone
CID 147601847
2-[1-(4-methylpentanoyl)azetidin-3-yl]acetic acid
CID 64605561
14-methyl-1-(3-methylbutoxy)pentadecane-4,8-dione
CID 163560833

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutoxy)-1-[3-(propan-2-yloxymethyl)azetidin-1-yl]butan-1-one?
The IUPAC name of 4-(3-methylbutoxy)-1-[3-(propan-2-yloxymethyl)azetidin-1-yl]butan-1-one (CID 156820437) is 4-(3-methylbutoxy)-1-[3-(propan-2-yloxymethyl)azetidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(3-methylbutoxy)-1-[3-(propan-2-yloxymethyl)azetidin-1-yl]butan-1-one?
The canonical SMILES for 4-(3-methylbutoxy)-1-[3-(propan-2-yloxymethyl)azetidin-1-yl]butan-1-one is CC(C)CCOCCCC(=O)N1CC(COC(C)C)C1.
What is the InChIKey of 4-(3-methylbutoxy)-1-[3-(propan-2-yloxymethyl)azetidin-1-yl]butan-1-one?
The InChIKey is MIZMABIHRWYLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO3/c1-13(2)7-9-19-8-5-6-16(18)17-10-15(11-17)12-20-14(3)4/h13-15H,5-12H2,1-4H3.
What are the key properties of 4-(3-methylbutoxy)-1-[3-(propan-2-yloxymethyl)azetidin-1-yl]butan-1-one?
4-(3-methylbutoxy)-1-[3-(propan-2-yloxymethyl)azetidin-1-yl]butan-1-one has a molecular weight of 285.43 g/mol, XLogP of 2.71, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutoxy)-1-[3-(propan-2-yloxymethyl)azetidin-1-yl]butan-1-one is sourced from PubChem (CID 156820437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).