2-hexyldecyl 8-aminooctadecanoate

C34H69NO2 — CID 169107507

IUPAC2-hexyldecyl 8-aminooctadecanoate
SMILESCCCCCCCCCCC(N)CCCCCCC(=O)OCC(CCCCCC)CCCCCCCC
InChIInChI=1S/C34H69NO2/c1-4-7-10-13-15-16-18-23-28-33(35)29-24-19-20-25-30-34(36)37-31-32(26-21-12-9-6-3)27-22-17-14-11-8-5-2/h32-33H,4-31,35H2,1-3H3
InChIKeyNFZMGGFSHACVST-UHFFFAOYSA-N
MW523.93 g/mol
LogP11.07
Rot. Bonds30

About 2-hexyldecyl 8-aminooctadecanoate

2-hexyldecyl 8-aminooctadecanoate (PubChem CID 169107507) has the molecular formula C34H69NO2 and a molecular weight of 523.93 g/mol. Its IUPAC name is 2-hexyldecyl 8-aminooctadecanoate.

Molecular Properties

Compound Name2-hexyldecyl 8-aminooctadecanoate
PubChem CID169107507
Molecular FormulaC34H69NO2
Molecular Weight523.93 g/mol
Exact Mass523.53
IUPAC Name2-hexyldecyl 8-aminooctadecanoate
SMILESCCCCCCCCCCC(N)CCCCCCC(=O)OCC(CCCCCC)CCCCCCCC
InChIInChI=1S/C34H69NO2/c1-4-7-10-13-15-16-18-23-28-33(35)29-24-19-20-25-30-34(36)37-31-32(26-21-12-9-6-3)27-22-17-14-11-8-5-2/h32-33H,4-31,35H2,1-3H3
InChIKeyNFZMGGFSHACVST-UHFFFAOYSA-N
XLogP11.07
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.93
LogP ≤ 511.07
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

[(2R)-2-hexadecylicosyl] octanoate
CID 98094426
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853
2-hexyldecyl hexadecanoate
CID 3017919
2-tetradecyloctadecyl hexadecanoate
CID 3023956
2-octyldodecyl docosanoate
CID 22623513
1-O-(2-hexylnonyl) 13-O-(2-hexyloctyl) 7-oxotridecanedioate
CID 166055312
2-hexyldecyl 10-oxopentadecanoate
CID 166099215
hexadecanoic acid;2-hexyldecyl dodecanoate
CID 159959030
8-(2-hexyloctoxy)-8-oxooctanoic acid
CID 177325930
2-heptylundecyl 12-hydroxyoctadecanoate
CID 71587273
2-octyldodecyl 18-hydroxyoctadecanoate
CID 87278685
2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate
CID 146576807

Frequently Asked Questions

What is the IUPAC name of 2-hexyldecyl 8-aminooctadecanoate?
The IUPAC name of 2-hexyldecyl 8-aminooctadecanoate (CID 169107507) is 2-hexyldecyl 8-aminooctadecanoate.
What is the SMILES notation for 2-hexyldecyl 8-aminooctadecanoate?
The canonical SMILES for 2-hexyldecyl 8-aminooctadecanoate is CCCCCCCCCCC(N)CCCCCCC(=O)OCC(CCCCCC)CCCCCCCC.
What is the InChIKey of 2-hexyldecyl 8-aminooctadecanoate?
The InChIKey is NFZMGGFSHACVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H69NO2/c1-4-7-10-13-15-16-18-23-28-33(35)29-24-19-20-25-30-34(36)37-31-32(26-21-12-9-6-3)27-22-17-14-11-8-5-2/h32-33H,4-31,35H2,1-3H3.
What are the key properties of 2-hexyldecyl 8-aminooctadecanoate?
2-hexyldecyl 8-aminooctadecanoate has a molecular weight of 523.93 g/mol, XLogP of 11.07, 30 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyldecyl 8-aminooctadecanoate is sourced from PubChem (CID 169107507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).