2-ethylhexanoic acid;(Z)-N-[2-[2-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethylamino]ethylamino]ethylamino]ethyl]octadec-9-enamide

C52H103N5O4 — CID 119057627

IUPAC2-ethylhexanoic acid;(Z)-N-[2-[2-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethylamino]ethylamino]ethylamino]ethyl]octadec-9-enamide
SMILESCCCCC(CC)C(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)NCCNCCNCCNCCNC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C44H87N5O2.C8H16O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(50)48-41-39-46-37-35-45-36-38-47-40-42-49-44(51)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-6-7(4-2)8(9)10/h17-20,45-47H,3-16,21-42H2,1-2H3,(H,48,50)(H,49,51);7H,3-6H2,1-2H3,(H,9,10)/b19-17-,20-18-;
InChIKeyZBLAXCTXSSENRJ-AWLASTDMSA-N
MW862.43 g/mol
LogP12.35
Rot. Bonds47

About 2-ethylhexanoic acid;(Z)-N-[2-[2-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethylamino]ethylamino]ethylamino]ethyl]octadec-9-enamide

2-ethylhexanoic acid;(Z)-N-[2-[2-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethylamino]ethylamino]ethylamino]ethyl]octadec-9-enamide (PubChem CID 119057627) has the molecular formula C52H103N5O4 and a molecular weight of 862.43 g/mol. Its IUPAC name is 2-ethylhexanoic acid;(Z)-N-[2-[2-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethylamino]ethylamino]ethylamino]ethyl]octadec-9-enamide.

Molecular Properties

Compound Name2-ethylhexanoic acid;(Z)-N-[2-[2-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethylamino]ethylamino]ethylamino]ethyl]octadec-9-enamide
PubChem CID119057627
Molecular FormulaC52H103N5O4
Molecular Weight862.43 g/mol
Exact Mass861.80
IUPAC Name2-ethylhexanoic acid;(Z)-N-[2-[2-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethylamino]ethylamino]ethylamino]ethyl]octadec-9-enamide
SMILESCCCCC(CC)C(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)NCCNCCNCCNCCNC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C44H87N5O2.C8H16O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(50)48-41-39-46-37-35-45-36-38-47-40-42-49-44(51)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-6-7(4-2)8(9)10/h17-20,45-47H,3-16,21-42H2,1-2H3,(H,48,50)(H,49,51);7H,3-6H2,1-2H3,(H,9,10)/b19-17-,20-18-;
InChIKeyZBLAXCTXSSENRJ-AWLASTDMSA-N
XLogP12.35
TPSA131.59 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds47
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500862.43
LogP ≤ 512.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethylhexanoic acid;(Z)-N-[2-[2-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethylamino]ethylamino]ethylamino]ethyl]octadec-9-enamide?
The IUPAC name of 2-ethylhexanoic acid;(Z)-N-[2-[2-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethylamino]ethylamino]ethylamino]ethyl]octadec-9-enamide (CID 119057627) is 2-ethylhexanoic acid;(Z)-N-[2-[2-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethylamino]ethylamino]ethylamino]ethyl]octadec-9-enamide.
What is the SMILES notation for 2-ethylhexanoic acid;(Z)-N-[2-[2-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethylamino]ethylamino]ethylamino]ethyl]octadec-9-enamide?
The canonical SMILES for 2-ethylhexanoic acid;(Z)-N-[2-[2-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethylamino]ethylamino]ethylamino]ethyl]octadec-9-enamide is CCCCC(CC)C(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)NCCNCCNCCNCCNC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of 2-ethylhexanoic acid;(Z)-N-[2-[2-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethylamino]ethylamino]ethylamino]ethyl]octadec-9-enamide?
The InChIKey is ZBLAXCTXSSENRJ-AWLASTDMSA-N. The full InChI is InChI=1S/C44H87N5O2.C8H16O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(50)48-41-39-46-37-35-45-36-38-47-40-42-49-44(51)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-6-7(4-2)8(9)10/h17-20,45-47H,3-16,21-42H2,1-2H3,(H,48,50)(H,49,51);7H,3-6H2,1-2H3,(H,9,10)/b19-17-,20-18-;.
What are the key properties of 2-ethylhexanoic acid;(Z)-N-[2-[2-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethylamino]ethylamino]ethylamino]ethyl]octadec-9-enamide?
2-ethylhexanoic acid;(Z)-N-[2-[2-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethylamino]ethylamino]ethylamino]ethyl]octadec-9-enamide has a molecular weight of 862.43 g/mol, XLogP of 12.35, 47 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexanoic acid;(Z)-N-[2-[2-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethylamino]ethylamino]ethylamino]ethyl]octadec-9-enamide is sourced from PubChem (CID 119057627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).