pentyl 6-amino-4,4-dimethylhexanoate

C13H27NO2 — CID 65285428

IUPACpentyl 6-amino-4,4-dimethylhexanoate
SMILESCCCCCOC(=O)CCC(C)(C)CCN
InChIInChI=1S/C13H27NO2/c1-4-5-6-11-16-12(15)7-8-13(2,3)9-10-14/h4-11,14H2,1-3H3
InChIKeyLJHHMWXRYXOXMN-UHFFFAOYSA-N
MW229.36 g/mol
LogP2.88
Rot. Bonds9

About pentyl 6-amino-4,4-dimethylhexanoate

pentyl 6-amino-4,4-dimethylhexanoate (PubChem CID 65285428) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is pentyl 6-amino-4,4-dimethylhexanoate.

Molecular Properties

Compound Namepentyl 6-amino-4,4-dimethylhexanoate
PubChem CID65285428
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Namepentyl 6-amino-4,4-dimethylhexanoate
SMILESCCCCCOC(=O)CCC(C)(C)CCN
InChIInChI=1S/C13H27NO2/c1-4-5-6-11-16-12(15)7-8-13(2,3)9-10-14/h4-11,14H2,1-3H3
InChIKeyLJHHMWXRYXOXMN-UHFFFAOYSA-N
XLogP2.88
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 52.88
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

octadecyl 4,4-dimethylpentanoate
CID 174604601
pentyl 4-amino-4-methylpentanoate
CID 62048190
pentyl 4-aminobutanoate
CID 14697328
5,5-dimethyldecyl propanoate
CID 155717972
dodecyl 4-aminobutanoate
CID 71385737
octyl 3-aminopropanoate;hydrochloride
CID 173393352
2-[2-(2-methoxyethoxy)ethoxy]ethyl 6-amino-4,4-dimethylhexanoate
CID 104562890
dihexadecyl butanedioate
CID 3572854
pentyl butanoate
CID 10890
pentyl hexanoate
CID 10886
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
1-O-octyl 4-O-undecyl butanedioate
CID 91702141

Frequently Asked Questions

What is the IUPAC name of pentyl 6-amino-4,4-dimethylhexanoate?
The IUPAC name of pentyl 6-amino-4,4-dimethylhexanoate (CID 65285428) is pentyl 6-amino-4,4-dimethylhexanoate.
What is the SMILES notation for pentyl 6-amino-4,4-dimethylhexanoate?
The canonical SMILES for pentyl 6-amino-4,4-dimethylhexanoate is CCCCCOC(=O)CCC(C)(C)CCN.
What is the InChIKey of pentyl 6-amino-4,4-dimethylhexanoate?
The InChIKey is LJHHMWXRYXOXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-4-5-6-11-16-12(15)7-8-13(2,3)9-10-14/h4-11,14H2,1-3H3.
What are the key properties of pentyl 6-amino-4,4-dimethylhexanoate?
pentyl 6-amino-4,4-dimethylhexanoate has a molecular weight of 229.36 g/mol, XLogP of 2.88, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 6-amino-4,4-dimethylhexanoate is sourced from PubChem (CID 65285428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).