2-oxopropyl 6-[butyl(8-heptylpentadecyl)amino]hexanoate

C35H69NO3 — CID 177352734

IUPAC2-oxopropyl 6-[butyl(8-heptylpentadecyl)amino]hexanoate
SMILESCCCCCCCC(CCCCCCC)CCCCCCCN(CCCC)CCCCCC(=O)OCC(C)=O
InChIInChI=1S/C35H69NO3/c1-5-8-11-14-19-25-34(26-20-15-12-9-6-2)27-21-16-13-17-23-30-36(29-10-7-3)31-24-18-22-28-35(38)39-32-33(4)37/h34H,5-32H2,1-4H3
InChIKeyIAWFSEXWJRZWBM-UHFFFAOYSA-N
MW551.94 g/mol
LogP10.46
Rot. Bonds31

About 2-oxopropyl 6-[butyl(8-heptylpentadecyl)amino]hexanoate

2-oxopropyl 6-[butyl(8-heptylpentadecyl)amino]hexanoate (PubChem CID 177352734) has the molecular formula C35H69NO3 and a molecular weight of 551.94 g/mol. Its IUPAC name is 2-oxopropyl 6-[butyl(8-heptylpentadecyl)amino]hexanoate.

Molecular Properties

Compound Name2-oxopropyl 6-[butyl(8-heptylpentadecyl)amino]hexanoate
PubChem CID177352734
Molecular FormulaC35H69NO3
Molecular Weight551.94 g/mol
Exact Mass551.53
IUPAC Name2-oxopropyl 6-[butyl(8-heptylpentadecyl)amino]hexanoate
SMILESCCCCCCCC(CCCCCCC)CCCCCCCN(CCCC)CCCCCC(=O)OCC(C)=O
InChIInChI=1S/C35H69NO3/c1-5-8-11-14-19-25-34(26-20-15-12-9-6-2)27-21-16-13-17-23-30-36(29-10-7-3)31-24-18-22-28-35(38)39-32-33(4)37/h34H,5-32H2,1-4H3
InChIKeyIAWFSEXWJRZWBM-UHFFFAOYSA-N
XLogP10.46
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.94
LogP ≤ 510.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate
CID 163665322
hexyl 9-[2-hydroxyethyl(8-octylhexadecyl)amino]nonanoate
CID 170756745
4-pentylnonyl 8-[2-aminoethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 168894562
3-pentyloctyl 9-[4-(4-bromobutanoyloxy)butyl-[9-oxo-9-(3-pentyloctoxy)nonyl]amino]nonanoate
CID 177226782
2-octyldecyl 7-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate
CID 170023131
2-hexyldecyl 10-[decyl(4-hydroxybutyl)amino]decanoate
CID 163299444
2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate
CID 122666789
2-hexyldecyl 8-[[8-[(2S)-2-hexyldecoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate
CID 170079830
2-butyloctyl 6-[[6-(2-butyloctoxy)-6-oxohexyl]-(6-oxotridecyl)amino]hexanoate
CID 167600625
4-butylnonyl 8-[2-(diethylamino)ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 176630385
2-hexyldecyl 8-[4-[acetyl(methyl)amino]butyl-[8-(2-hexyldecoxy)-8-oxooctyl]amino]octanoate
CID 142457216
2-octyldodecyl 6-[2-(dimethylamino)ethyl-[6-(2-octyldodecoxy)-6-oxohexyl]amino]hexanoate
CID 118602960

Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl 6-[butyl(8-heptylpentadecyl)amino]hexanoate?
The IUPAC name of 2-oxopropyl 6-[butyl(8-heptylpentadecyl)amino]hexanoate (CID 177352734) is 2-oxopropyl 6-[butyl(8-heptylpentadecyl)amino]hexanoate.
What is the SMILES notation for 2-oxopropyl 6-[butyl(8-heptylpentadecyl)amino]hexanoate?
The canonical SMILES for 2-oxopropyl 6-[butyl(8-heptylpentadecyl)amino]hexanoate is CCCCCCCC(CCCCCCC)CCCCCCCN(CCCC)CCCCCC(=O)OCC(C)=O.
What is the InChIKey of 2-oxopropyl 6-[butyl(8-heptylpentadecyl)amino]hexanoate?
The InChIKey is IAWFSEXWJRZWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H69NO3/c1-5-8-11-14-19-25-34(26-20-15-12-9-6-2)27-21-16-13-17-23-30-36(29-10-7-3)31-24-18-22-28-35(38)39-32-33(4)37/h34H,5-32H2,1-4H3.
What are the key properties of 2-oxopropyl 6-[butyl(8-heptylpentadecyl)amino]hexanoate?
2-oxopropyl 6-[butyl(8-heptylpentadecyl)amino]hexanoate has a molecular weight of 551.94 g/mol, XLogP of 10.46, 31 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl 6-[butyl(8-heptylpentadecyl)amino]hexanoate is sourced from PubChem (CID 177352734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).