4-[dimethyl(propan-2-yl)azaniumyl]butanoate

C9H19NO2 — CID 90655229

IUPAC4-[dimethyl(propan-2-yl)azaniumyl]butanoate
SMILESCC(C)[N+](C)(C)CCCC(=O)[O-]
InChIInChI=1S/C9H19NO2/c1-8(2)10(3,4)7-5-6-9(11)12/h8H,5-7H2,1-4H3
InChIKeyDQMZLUQYQBFKMG-UHFFFAOYSA-N
MW173.26 g/mol
LogP0.00
Rot. Bonds5

About 4-[dimethyl(propan-2-yl)azaniumyl]butanoate

4-[dimethyl(propan-2-yl)azaniumyl]butanoate (PubChem CID 90655229) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is 4-[dimethyl(propan-2-yl)azaniumyl]butanoate.

Molecular Properties

Compound Name4-[dimethyl(propan-2-yl)azaniumyl]butanoate
PubChem CID90655229
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Name4-[dimethyl(propan-2-yl)azaniumyl]butanoate
SMILESCC(C)[N+](C)(C)CCCC(=O)[O-]
InChIInChI=1S/C9H19NO2/c1-8(2)10(3,4)7-5-6-9(11)12/h8H,5-7H2,1-4H3
InChIKeyDQMZLUQYQBFKMG-UHFFFAOYSA-N
XLogP0.00
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 50.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Gamma-Butyrobetaine
CID 725
Carpronium Chloride
CID 25804
Carpronium
CID 2582
4-(Trimethylammonio)pentanoate
CID 90655245
Butyric acid, 4-(diethylamino)-
CID 44844
4-(Dipropylamino)butanoic acid hydrochloride
CID 49860448
4-(Diethylamino)butanoic acid hydrochloride
CID 13795539
4-[Cyclobutyl(dimethyl)azaniumyl]butanoate
CID 90655216
4-[Ethyl(dimethyl)ammonio]butanoate
CID 51347808
Butyric acid, 4-diethylamino-, ethyl ester
CID 45407
4-[Cyclopropyl(dimethyl)azaniumyl]butanoate
CID 90655214
4-[Dimethyl(prop-2-ynyl)azaniumyl]butanoate
CID 90655231

Frequently Asked Questions

What is the IUPAC name of 4-[dimethyl(propan-2-yl)azaniumyl]butanoate?
The IUPAC name of 4-[dimethyl(propan-2-yl)azaniumyl]butanoate (CID 90655229) is 4-[dimethyl(propan-2-yl)azaniumyl]butanoate.
What is the SMILES notation for 4-[dimethyl(propan-2-yl)azaniumyl]butanoate?
The canonical SMILES for 4-[dimethyl(propan-2-yl)azaniumyl]butanoate is CC(C)[N+](C)(C)CCCC(=O)[O-].
What is the InChIKey of 4-[dimethyl(propan-2-yl)azaniumyl]butanoate?
The InChIKey is DQMZLUQYQBFKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2/c1-8(2)10(3,4)7-5-6-9(11)12/h8H,5-7H2,1-4H3.
What are the key properties of 4-[dimethyl(propan-2-yl)azaniumyl]butanoate?
4-[dimethyl(propan-2-yl)azaniumyl]butanoate has a molecular weight of 173.26 g/mol, XLogP of 0.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dimethyl(propan-2-yl)azaniumyl]butanoate is sourced from PubChem (CID 90655229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).