2,3,5-trimethylhexan-3-yl 4-aminobutanoate

C13H27NO2 — CID 138631535

IUPAC2,3,5-trimethylhexan-3-yl 4-aminobutanoate
SMILESCC(C)CC(C)(OC(=O)CCCN)C(C)C
InChIInChI=1S/C13H27NO2/c1-10(2)9-13(5,11(3)4)16-12(15)7-6-8-14/h10-11H,6-9,14H2,1-5H3
InChIKeyRBKXYZFUYIMPMC-UHFFFAOYSA-N
MW229.36 g/mol
LogP2.73
Rot. Bonds7

About 2,3,5-trimethylhexan-3-yl 4-aminobutanoate

2,3,5-trimethylhexan-3-yl 4-aminobutanoate (PubChem CID 138631535) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is 2,3,5-trimethylhexan-3-yl 4-aminobutanoate.

Molecular Properties

Compound Name2,3,5-trimethylhexan-3-yl 4-aminobutanoate
PubChem CID138631535
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Name2,3,5-trimethylhexan-3-yl 4-aminobutanoate
SMILESCC(C)CC(C)(OC(=O)CCCN)C(C)C
InChIInChI=1S/C13H27NO2/c1-10(2)9-13(5,11(3)4)16-12(15)7-6-8-14/h10-11H,6-9,14H2,1-5H3
InChIKeyRBKXYZFUYIMPMC-UHFFFAOYSA-N
XLogP2.73
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,3,5-trimethylhexan-3-yl 4-aminobutanoate 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

ethane-1,2-diamine;2-hydroxypropanoyl 4-aminobutanoate
CID 174737474
6-methyldodecan-6-yl 4-aminobutanoate
CID 174355900
4-amino-N-(4-methoxy-4-methylpentan-2-yl)butanamide
CID 119334828
(1-amino-2-methylpropan-2-yl) 3-aminopropanoate
CID 142053345
2,4-dimethylpentan-2-yl 2-methylpropanoate
CID 58385667
bis[1,1-bis(3-methylbutoxy)ethyl] hexanedioate
CID 164884967
(4-amino-2-methylbutan-2-yl) hexanoate
CID 175123219
methyl 4-aminobutanoate;dihydrochloride
CID 170991800
bis(2,4-dimethylpentan-2-yl) carbonate
CID 87132187
(4-cyclopropyl-2-methylbutan-2-yl) 6-aminohexanoate
CID 177225859
4-aminobutaneperoxoic acid
CID 10887886
ditert-butyl pentanedioate
CID 3016405

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trimethylhexan-3-yl 4-aminobutanoate?
The IUPAC name of 2,3,5-trimethylhexan-3-yl 4-aminobutanoate (CID 138631535) is 2,3,5-trimethylhexan-3-yl 4-aminobutanoate.
What is the SMILES notation for 2,3,5-trimethylhexan-3-yl 4-aminobutanoate?
The canonical SMILES for 2,3,5-trimethylhexan-3-yl 4-aminobutanoate is CC(C)CC(C)(OC(=O)CCCN)C(C)C.
What is the InChIKey of 2,3,5-trimethylhexan-3-yl 4-aminobutanoate?
The InChIKey is RBKXYZFUYIMPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-10(2)9-13(5,11(3)4)16-12(15)7-6-8-14/h10-11H,6-9,14H2,1-5H3.
What are the key properties of 2,3,5-trimethylhexan-3-yl 4-aminobutanoate?
2,3,5-trimethylhexan-3-yl 4-aminobutanoate has a molecular weight of 229.36 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethylhexan-3-yl 4-aminobutanoate is sourced from PubChem (CID 138631535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).