undecyl 2-(aminomethyl)hexanoate

C18H37NO2 — CID 21259295

IUPACundecyl 2-(aminomethyl)hexanoate
SMILESCCCCCCCCCCCOC(=O)C(CN)CCCC
InChIInChI=1S/C18H37NO2/c1-3-5-7-8-9-10-11-12-13-15-21-18(20)17(16-19)14-6-4-2/h17H,3-16,19H2,1-2H3
InChIKeySINFRPSFAVWFHW-UHFFFAOYSA-N
MW299.50 g/mol
LogP4.83
Rot. Bonds15

About undecyl 2-(aminomethyl)hexanoate

undecyl 2-(aminomethyl)hexanoate (PubChem CID 21259295) has the molecular formula C18H37NO2 and a molecular weight of 299.50 g/mol. Its IUPAC name is undecyl 2-(aminomethyl)hexanoate.

Molecular Properties

Compound Nameundecyl 2-(aminomethyl)hexanoate
PubChem CID21259295
Molecular FormulaC18H37NO2
Molecular Weight299.50 g/mol
Exact Mass299.28
IUPAC Nameundecyl 2-(aminomethyl)hexanoate
SMILESCCCCCCCCCCCOC(=O)C(CN)CCCC
InChIInChI=1S/C18H37NO2/c1-3-5-7-8-9-10-11-12-13-15-21-18(20)17(16-19)14-6-4-2/h17H,3-16,19H2,1-2H3
InChIKeySINFRPSFAVWFHW-UHFFFAOYSA-N
XLogP4.83
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.50
LogP ≤ 54.83
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

tetradecyl 2-butylhexanoate
CID 91318887
propyl 2-(aminomethyl)hexanoate
CID 175966653
octyl 2-butyldocosanoate
CID 174740469
hexadecyl 2-hexylicosanoate
CID 87088758
tridecyl 2-hexadecylicosanoate
CID 159510432
decyl 2-octyltetradecanoate
CID 87368194
decyl 2-hexylpentadecanoate
CID 175318740
undecyl 2-heptyltridecanoate
CID 174740301
undecyl 2-heptyldodecanoate
CID 174658610
decyl 2-hexyltetradecanoate
CID 57466026
butyl 2-butyldocosanoate
CID 175080024
6-aminohexyl 2-hexyloctanoate
CID 176644793

Frequently Asked Questions

What is the IUPAC name of undecyl 2-(aminomethyl)hexanoate?
The IUPAC name of undecyl 2-(aminomethyl)hexanoate (CID 21259295) is undecyl 2-(aminomethyl)hexanoate.
What is the SMILES notation for undecyl 2-(aminomethyl)hexanoate?
The canonical SMILES for undecyl 2-(aminomethyl)hexanoate is CCCCCCCCCCCOC(=O)C(CN)CCCC.
What is the InChIKey of undecyl 2-(aminomethyl)hexanoate?
The InChIKey is SINFRPSFAVWFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37NO2/c1-3-5-7-8-9-10-11-12-13-15-21-18(20)17(16-19)14-6-4-2/h17H,3-16,19H2,1-2H3.
What are the key properties of undecyl 2-(aminomethyl)hexanoate?
undecyl 2-(aminomethyl)hexanoate has a molecular weight of 299.50 g/mol, XLogP of 4.83, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 2-(aminomethyl)hexanoate is sourced from PubChem (CID 21259295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).