methyl 2-butyl-2-(dimethylamino)hexanoate

C13H27NO2 — CID 598500

IUPACmethyl 2-butyl-2-(dimethylamino)hexanoate
SMILESCCCCC(CCCC)(C(=O)OC)N(C)C
InChIInChI=1S/C13H27NO2/c1-6-8-10-13(14(3)4,11-9-7-2)12(15)16-5/h6-11H2,1-5H3
InChIKeyCBGWWJGGFAGTSI-UHFFFAOYSA-N
MW229.36 g/mol
LogP2.84
Rot. Bonds8

About methyl 2-butyl-2-(dimethylamino)hexanoate

methyl 2-butyl-2-(dimethylamino)hexanoate (PubChem CID 598500) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is methyl 2-butyl-2-(dimethylamino)hexanoate.

Molecular Properties

Compound Namemethyl 2-butyl-2-(dimethylamino)hexanoate
PubChem CID598500
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Namemethyl 2-butyl-2-(dimethylamino)hexanoate
SMILESCCCCC(CCCC)(C(=O)OC)N(C)C
InChIInChI=1S/C13H27NO2/c1-6-8-10-13(14(3)4,11-9-7-2)12(15)16-5/h6-11H2,1-5H3
InChIKeyCBGWWJGGFAGTSI-UHFFFAOYSA-N
XLogP2.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-butyl-2-(dimethylamino)hexanoate 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

λ2-stannane;methyl 2,2-dibutylhexanoate
CID 174859558
methyl 2-amino-2-butylhexanoate;hydrochloride
CID 162216697
methyl 2-methoxy-2-methylhexanoate
CID 91619299
methyl 2-butyl-2-(hydroxymethyl)hexanoate
CID 175319412
methyl (2R)-2-amino-2-methylhexanoate
CID 155453684
2-(dimethylamino)-2-octadecylicosanoic acid
CID 141120188
dimethyl 2,2-di(nonyl)propanedioate
CID 166760695
dimethyl 2-butyl-2,4,4-trimethylpentanedioate
CID 18710794
methyl 2,2-difluoroheptadecanoate
CID 150501536
methyl 2-hydroxy-2-methylheptanoate
CID 80558778
methyl 2,2-difluorodecanoate
CID 22025599
methyl 3-[butyl(methyl)amino]-2,2-dimethylpropanoate
CID 79624643

Frequently Asked Questions

What is the IUPAC name of methyl 2-butyl-2-(dimethylamino)hexanoate?
The IUPAC name of methyl 2-butyl-2-(dimethylamino)hexanoate (CID 598500) is methyl 2-butyl-2-(dimethylamino)hexanoate.
What is the SMILES notation for methyl 2-butyl-2-(dimethylamino)hexanoate?
The canonical SMILES for methyl 2-butyl-2-(dimethylamino)hexanoate is CCCCC(CCCC)(C(=O)OC)N(C)C.
What is the InChIKey of methyl 2-butyl-2-(dimethylamino)hexanoate?
The InChIKey is CBGWWJGGFAGTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-6-8-10-13(14(3)4,11-9-7-2)12(15)16-5/h6-11H2,1-5H3.
What are the key properties of methyl 2-butyl-2-(dimethylamino)hexanoate?
methyl 2-butyl-2-(dimethylamino)hexanoate has a molecular weight of 229.36 g/mol, XLogP of 2.84, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-butyl-2-(dimethylamino)hexanoate is sourced from PubChem (CID 598500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).