decan-2-yl 7-aminoheptanoate

C17H35NO2 — CID 15889561

IUPACdecan-2-yl 7-aminoheptanoate
SMILESCCCCCCCCC(C)OC(=O)CCCCCCN
InChIInChI=1S/C17H35NO2/c1-3-4-5-6-7-10-13-16(2)20-17(19)14-11-8-9-12-15-18/h16H,3-15,18H2,1-2H3
InChIKeyUITTUPWGFLHSPR-UHFFFAOYSA-N
MW285.47 g/mol
LogP4.58
Rot. Bonds14

About decan-2-yl 7-aminoheptanoate

decan-2-yl 7-aminoheptanoate (PubChem CID 15889561) has the molecular formula C17H35NO2 and a molecular weight of 285.47 g/mol. Its IUPAC name is decan-2-yl 7-aminoheptanoate.

Molecular Properties

Compound Namedecan-2-yl 7-aminoheptanoate
PubChem CID15889561
Molecular FormulaC17H35NO2
Molecular Weight285.47 g/mol
Exact Mass285.27
IUPAC Namedecan-2-yl 7-aminoheptanoate
SMILESCCCCCCCCC(C)OC(=O)CCCCCCN
InChIInChI=1S/C17H35NO2/c1-3-4-5-6-7-10-13-16(2)20-17(19)14-11-8-9-12-15-18/h16H,3-15,18H2,1-2H3
InChIKeyUITTUPWGFLHSPR-UHFFFAOYSA-N
XLogP4.58
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.47
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze decan-2-yl 7-aminoheptanoate 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

Dodecyl 6-aminocaproate
CID 170251
Dodecyl 6-aminohexanoate;hydrochloride
CID 46887841
2-Aminoethyl dodecanoate
CID 414633
Propan-2-yl 7-aminoheptanoate
CID 24629
Hexadecyl 4-aminobutanoate
CID 36853
2-Aminoethyl stearate
CID 82518
Methyl 8-aminooctanoate
CID 12878163
Methyl 8-aminooctanoate hydrochloride
CID 12878164
Tert-butyl 11-aminoundecanoate
CID 545139
Decyl 8-aminooctanoate
CID 10086130
Undecyl 7-aminoheptanoate
CID 10357405
Methyl 11-amino-10-hydroxyundecanoate
CID 10868137

Frequently Asked Questions

What is the IUPAC name of decan-2-yl 7-aminoheptanoate?
The IUPAC name of decan-2-yl 7-aminoheptanoate (CID 15889561) is decan-2-yl 7-aminoheptanoate.
What is the SMILES notation for decan-2-yl 7-aminoheptanoate?
The canonical SMILES for decan-2-yl 7-aminoheptanoate is CCCCCCCCC(C)OC(=O)CCCCCCN.
What is the InChIKey of decan-2-yl 7-aminoheptanoate?
The InChIKey is UITTUPWGFLHSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35NO2/c1-3-4-5-6-7-10-13-16(2)20-17(19)14-11-8-9-12-15-18/h16H,3-15,18H2,1-2H3.
What are the key properties of decan-2-yl 7-aminoheptanoate?
decan-2-yl 7-aminoheptanoate has a molecular weight of 285.47 g/mol, XLogP of 4.58, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decan-2-yl 7-aminoheptanoate is sourced from PubChem (CID 15889561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).