4-methylpentyl 3-amino-2,2,3-trimethylbutanoate

C13H27NO2 — CID 65266065

IUPAC4-methylpentyl 3-amino-2,2,3-trimethylbutanoate
SMILESCC(C)CCCOC(=O)C(C)(C)C(C)(C)N
InChIInChI=1S/C13H27NO2/c1-10(2)8-7-9-16-11(15)12(3,4)13(5,6)14/h10H,7-9,14H2,1-6H3
InChIKeyQZJKFVHTXCYPEX-UHFFFAOYSA-N
MW229.36 g/mol
LogP2.73
Rot. Bonds6

About 4-methylpentyl 3-amino-2,2,3-trimethylbutanoate

4-methylpentyl 3-amino-2,2,3-trimethylbutanoate (PubChem CID 65266065) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is 4-methylpentyl 3-amino-2,2,3-trimethylbutanoate.

Molecular Properties

Compound Name4-methylpentyl 3-amino-2,2,3-trimethylbutanoate
PubChem CID65266065
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Name4-methylpentyl 3-amino-2,2,3-trimethylbutanoate
SMILESCC(C)CCCOC(=O)C(C)(C)C(C)(C)N
InChIInChI=1S/C13H27NO2/c1-10(2)8-7-9-16-11(15)12(3,4)13(5,6)14/h10H,7-9,14H2,1-6H3
InChIKeyQZJKFVHTXCYPEX-UHFFFAOYSA-N
XLogP2.73
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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

Computed Properties (RDKit)

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

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Related Compounds

5-methylhexyl 2,2-dimethylpropanoate
CID 88620729
3-methoxypropyl 3-amino-2,2,3-trimethylbutanoate
CID 65266255
bis(4-methylpentyl) oxalate
CID 6420411
5-methylhexyl 2-methyl-2,3-bis(sulfanyl)propanoate
CID 175047806
bis(6-methylheptyl) 2,2,3,3-tetrafluorobutanedioate
CID 174482724
2-O-(2,2-dimethylpropyl) 1-O-(4-methylpentyl) oxalate
CID 6420396
4-methylpentyl carbonate
CID 19420106
3,7,11,15-tetramethylhexadecyl 2-hydroxy-2-methylpropanoate
CID 166505156
1-O-butyl 3-O-(3-methylbutyl) 2,2-dimethylpropanedioate
CID 91699198
6-O-(3,3-dimethylbutan-2-yl) 1-O-(4-methylpentyl) hexanedioate
CID 91713968
16-methylheptadecyl 2,2,3-trimethylhexanoate
CID 19704601
[5-(2,2-dimethylpropanoyloxy)-4-methylpentyl] 2,2-dimethylpropanoate
CID 151303076

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 3-amino-2,2,3-trimethylbutanoate?
The IUPAC name of 4-methylpentyl 3-amino-2,2,3-trimethylbutanoate (CID 65266065) is 4-methylpentyl 3-amino-2,2,3-trimethylbutanoate.
What is the SMILES notation for 4-methylpentyl 3-amino-2,2,3-trimethylbutanoate?
The canonical SMILES for 4-methylpentyl 3-amino-2,2,3-trimethylbutanoate is CC(C)CCCOC(=O)C(C)(C)C(C)(C)N.
What is the InChIKey of 4-methylpentyl 3-amino-2,2,3-trimethylbutanoate?
The InChIKey is QZJKFVHTXCYPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-10(2)8-7-9-16-11(15)12(3,4)13(5,6)14/h10H,7-9,14H2,1-6H3.
What are the key properties of 4-methylpentyl 3-amino-2,2,3-trimethylbutanoate?
4-methylpentyl 3-amino-2,2,3-trimethylbutanoate has a molecular weight of 229.36 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 3-amino-2,2,3-trimethylbutanoate is sourced from PubChem (CID 65266065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).