2-hexyldecyl 8-[hexyl-[8-(2-hexyldecoxy)-8-oxooctyl]amino]octanoate

C54H107NO4 — CID 163665323

IUPAC2-hexyldecyl 8-[hexyl-[8-(2-hexyldecoxy)-8-oxooctyl]amino]octanoate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCCCN(CCCCCC)CCCCCCCC(=O)OCC(CCCCCC)CCCCCCCC
InChIInChI=1S/C54H107NO4/c1-6-11-16-21-25-33-42-51(40-31-18-13-8-3)49-58-53(56)44-35-27-23-29-38-47-55(46-37-20-15-10-5)48-39-30-24-28-36-45-54(57)59-50-52(41-32-19-14-9-4)43-34-26-22-17-12-7-2/h51-52H,6-50H2,1-5H3
InChIKeyCXXJPSRCDSBLDM-UHFFFAOYSA-N
MW834.45 g/mol
LogP17.31
Rot. Bonds49

About 2-hexyldecyl 8-[hexyl-[8-(2-hexyldecoxy)-8-oxooctyl]amino]octanoate

2-hexyldecyl 8-[hexyl-[8-(2-hexyldecoxy)-8-oxooctyl]amino]octanoate (PubChem CID 163665323) has the molecular formula C54H107NO4 and a molecular weight of 834.45 g/mol. Its IUPAC name is 2-hexyldecyl 8-[hexyl-[8-(2-hexyldecoxy)-8-oxooctyl]amino]octanoate.

Molecular Properties

Compound Name2-hexyldecyl 8-[hexyl-[8-(2-hexyldecoxy)-8-oxooctyl]amino]octanoate
PubChem CID163665323
Molecular FormulaC54H107NO4
Molecular Weight834.45 g/mol
Exact Mass833.82
IUPAC Name2-hexyldecyl 8-[hexyl-[8-(2-hexyldecoxy)-8-oxooctyl]amino]octanoate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCCCN(CCCCCC)CCCCCCCC(=O)OCC(CCCCCC)CCCCCCCC
InChIInChI=1S/C54H107NO4/c1-6-11-16-21-25-33-42-51(40-31-18-13-8-3)49-58-53(56)44-35-27-23-29-38-47-55(46-37-20-15-10-5)48-39-30-24-28-36-45-54(57)59-50-52(41-32-19-14-9-4)43-34-26-22-17-12-7-2/h51-52H,6-50H2,1-5H3
InChIKeyCXXJPSRCDSBLDM-UHFFFAOYSA-N
XLogP17.31
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds49
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.45
LogP ≤ 517.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hexyldecyl 8-[hexyl-[8-(2-hexyldecoxy)-8-oxooctyl]amino]octanoate?
The IUPAC name of 2-hexyldecyl 8-[hexyl-[8-(2-hexyldecoxy)-8-oxooctyl]amino]octanoate (CID 163665323) is 2-hexyldecyl 8-[hexyl-[8-(2-hexyldecoxy)-8-oxooctyl]amino]octanoate.
What is the SMILES notation for 2-hexyldecyl 8-[hexyl-[8-(2-hexyldecoxy)-8-oxooctyl]amino]octanoate?
The canonical SMILES for 2-hexyldecyl 8-[hexyl-[8-(2-hexyldecoxy)-8-oxooctyl]amino]octanoate is CCCCCCCCC(CCCCCC)COC(=O)CCCCCCCN(CCCCCC)CCCCCCCC(=O)OCC(CCCCCC)CCCCCCCC.
What is the InChIKey of 2-hexyldecyl 8-[hexyl-[8-(2-hexyldecoxy)-8-oxooctyl]amino]octanoate?
The InChIKey is CXXJPSRCDSBLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H107NO4/c1-6-11-16-21-25-33-42-51(40-31-18-13-8-3)49-58-53(56)44-35-27-23-29-38-47-55(46-37-20-15-10-5)48-39-30-24-28-36-45-54(57)59-50-52(41-32-19-14-9-4)43-34-26-22-17-12-7-2/h51-52H,6-50H2,1-5H3.
What are the key properties of 2-hexyldecyl 8-[hexyl-[8-(2-hexyldecoxy)-8-oxooctyl]amino]octanoate?
2-hexyldecyl 8-[hexyl-[8-(2-hexyldecoxy)-8-oxooctyl]amino]octanoate has a molecular weight of 834.45 g/mol, XLogP of 17.31, 49 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyldecyl 8-[hexyl-[8-(2-hexyldecoxy)-8-oxooctyl]amino]octanoate is sourced from PubChem (CID 163665323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).