4-[(7-ethyl-6-oxopentadecyl)-(3-hydroxypropyl)amino]butyl 2-hexyldecanoate

C40H79NO4 — CID 168878534

IUPAC4-[(7-ethyl-6-oxopentadecyl)-(3-hydroxypropyl)amino]butyl 2-hexyldecanoate
SMILESCCCCCCCCC(CC)C(=O)CCCCCN(CCCO)CCCCOC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C40H79NO4/c1-5-9-12-15-17-21-28-37(8-4)39(43)31-23-19-24-32-41(34-27-35-42)33-25-26-36-45-40(44)38(29-20-14-11-7-3)30-22-18-16-13-10-6-2/h37-38,42H,5-36H2,1-4H3
InChIKeyKKHZMERYANRLNI-UHFFFAOYSA-N
MW638.08 g/mol
LogP11.24
Rot. Bonds36

About 4-[(7-ethyl-6-oxopentadecyl)-(3-hydroxypropyl)amino]butyl 2-hexyldecanoate

4-[(7-ethyl-6-oxopentadecyl)-(3-hydroxypropyl)amino]butyl 2-hexyldecanoate (PubChem CID 168878534) has the molecular formula C40H79NO4 and a molecular weight of 638.08 g/mol. Its IUPAC name is 4-[(7-ethyl-6-oxopentadecyl)-(3-hydroxypropyl)amino]butyl 2-hexyldecanoate.

Molecular Properties

Compound Name4-[(7-ethyl-6-oxopentadecyl)-(3-hydroxypropyl)amino]butyl 2-hexyldecanoate
PubChem CID168878534
Molecular FormulaC40H79NO4
Molecular Weight638.08 g/mol
Exact Mass637.60
IUPAC Name4-[(7-ethyl-6-oxopentadecyl)-(3-hydroxypropyl)amino]butyl 2-hexyldecanoate
SMILESCCCCCCCCC(CC)C(=O)CCCCCN(CCCO)CCCCOC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C40H79NO4/c1-5-9-12-15-17-21-28-37(8-4)39(43)31-23-19-24-32-41(34-27-35-42)33-25-26-36-45-40(44)38(29-20-14-11-7-3)30-22-18-16-13-10-6-2/h37-38,42H,5-36H2,1-4H3
InChIKeyKKHZMERYANRLNI-UHFFFAOYSA-N
XLogP11.24
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.08
LogP ≤ 511.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(7-ethyl-6-oxopentadecyl)-(3-hydroxypropyl)amino]butyl 2-hexyldecanoate with MolForge

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Related Compounds

4-[4-hydroxybutyl(3-hydroxypropyl)amino]butyl 2-hexylnonanoate
CID 170023110
12-[12-hexanoyloxydodecyl(3-hydroxypropyl)amino]dodecyl 2-hexyldecanoate
CID 177064219
7-[6-(2-decyltetradecanoyloxy)hexyl-(4-hydroxybutyl)amino]heptyl 2-decyltetradecanoate
CID 170734685
6-[4-hydroxybutyl-[6-(2-octyldodecanoyloxy)hexyl]amino]hexyl 2-nonyltridecanoate
CID 171760702
6-[6-(2-hexyloctanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate
CID 153283994
6-[6-[(2S)-2-hexyldecanoyl]oxyhexyl-(6-hydroxyhexyl)amino]hexyl 2-hexyldecanoate
CID 137396856
12-[3-hydroxypropyl(12-methoxydodecyl)amino]dodecyl 2-heptyldecanoate
CID 170023165
4-[4-(2-butyldecanoyloxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate;propane
CID 170567542
7-[2-[7-(2-hexyldecanoyloxy)heptyl-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]heptyl 2-hexyldecanoate
CID 172572343
4-[4-decanoyloxybutyl(2-hydroxyethyl)amino]butyl 2-hexyldecanoate
CID 166170755
7-[2-hydroxyethyl-(8-octoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate
CID 146564455
7-[7-decanoyloxyheptyl(2-hydroxyethyl)amino]heptyl 2-octyldecanoate
CID 126697497

Frequently Asked Questions

What is the IUPAC name of 4-[(7-ethyl-6-oxopentadecyl)-(3-hydroxypropyl)amino]butyl 2-hexyldecanoate?
The IUPAC name of 4-[(7-ethyl-6-oxopentadecyl)-(3-hydroxypropyl)amino]butyl 2-hexyldecanoate (CID 168878534) is 4-[(7-ethyl-6-oxopentadecyl)-(3-hydroxypropyl)amino]butyl 2-hexyldecanoate.
What is the SMILES notation for 4-[(7-ethyl-6-oxopentadecyl)-(3-hydroxypropyl)amino]butyl 2-hexyldecanoate?
The canonical SMILES for 4-[(7-ethyl-6-oxopentadecyl)-(3-hydroxypropyl)amino]butyl 2-hexyldecanoate is CCCCCCCCC(CC)C(=O)CCCCCN(CCCO)CCCCOC(=O)C(CCCCCC)CCCCCCCC.
What is the InChIKey of 4-[(7-ethyl-6-oxopentadecyl)-(3-hydroxypropyl)amino]butyl 2-hexyldecanoate?
The InChIKey is KKHZMERYANRLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H79NO4/c1-5-9-12-15-17-21-28-37(8-4)39(43)31-23-19-24-32-41(34-27-35-42)33-25-26-36-45-40(44)38(29-20-14-11-7-3)30-22-18-16-13-10-6-2/h37-38,42H,5-36H2,1-4H3.
What are the key properties of 4-[(7-ethyl-6-oxopentadecyl)-(3-hydroxypropyl)amino]butyl 2-hexyldecanoate?
4-[(7-ethyl-6-oxopentadecyl)-(3-hydroxypropyl)amino]butyl 2-hexyldecanoate has a molecular weight of 638.08 g/mol, XLogP of 11.24, 36 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-ethyl-6-oxopentadecyl)-(3-hydroxypropyl)amino]butyl 2-hexyldecanoate is sourced from PubChem (CID 168878534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).