ethane-1,2-diamine;2-(10-oxodecanoyloxy)octadecanoic acid

C30H60N2O5 — CID 142714951

IUPACethane-1,2-diamine;2-(10-oxodecanoyloxy)octadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(OC(=O)CCCCCCCCC=O)C(=O)O.NCCN
InChIInChI=1S/C28H52O5.C2H8N2/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20-23-26(28(31)32)33-27(30)24-21-18-15-13-16-19-22-25-29;3-1-2-4/h25-26H,2-24H2,1H3,(H,31,32);1-4H2
InChIKeyUZKRYMNPCVTKFJ-UHFFFAOYSA-N
MW528.82 g/mol
LogP7.08
Rot. Bonds27

About ethane-1,2-diamine;2-(10-oxodecanoyloxy)octadecanoic acid

ethane-1,2-diamine;2-(10-oxodecanoyloxy)octadecanoic acid (PubChem CID 142714951) has the molecular formula C30H60N2O5 and a molecular weight of 528.82 g/mol. Its IUPAC name is ethane-1,2-diamine;2-(10-oxodecanoyloxy)octadecanoic acid.

Molecular Properties

Compound Nameethane-1,2-diamine;2-(10-oxodecanoyloxy)octadecanoic acid
PubChem CID142714951
Molecular FormulaC30H60N2O5
Molecular Weight528.82 g/mol
Exact Mass528.45
IUPAC Nameethane-1,2-diamine;2-(10-oxodecanoyloxy)octadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(OC(=O)CCCCCCCCC=O)C(=O)O.NCCN
InChIInChI=1S/C28H52O5.C2H8N2/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20-23-26(28(31)32)33-27(30)24-21-18-15-13-16-19-22-25-29;3-1-2-4/h25-26H,2-24H2,1H3,(H,31,32);1-4H2
InChIKeyUZKRYMNPCVTKFJ-UHFFFAOYSA-N
XLogP7.08
TPSA132.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.82
LogP ≤ 57.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(Z)-hexadec-9-enoyl]oxyicosanoic acid
CID 134774812
2-[(Z)-nonadec-10-enoyl]oxydocosanoic acid
CID 171117635
2-[(Z)-octadec-9-enoyl]oxytetracosanoic acid
CID 134757105
2-[(Z)-heptadec-10-enoyl]oxytetradecanoic acid
CID 134785536
2-heptadecanoyloxytetradecanoic acid
CID 133049056
2-tetradecanoyloxytetradecanoic acid
CID 10503916
2-pentadecanoyloxytetradecanoic acid
CID 133048599
2-hexadecanoyloxypentadecanoic acid
CID 133048852
2-octadecanoyloxytetracosanoic acid
CID 133049381
2-docosanoyloxytetradecanoic acid
CID 133050681
2-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyicosanoic acid
CID 134754467
2-[(13Z,16Z)-docosa-13,16-dienoyl]oxyoctadecanoic acid
CID 134737432

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diamine;2-(10-oxodecanoyloxy)octadecanoic acid?
The IUPAC name of ethane-1,2-diamine;2-(10-oxodecanoyloxy)octadecanoic acid (CID 142714951) is ethane-1,2-diamine;2-(10-oxodecanoyloxy)octadecanoic acid.
What is the SMILES notation for ethane-1,2-diamine;2-(10-oxodecanoyloxy)octadecanoic acid?
The canonical SMILES for ethane-1,2-diamine;2-(10-oxodecanoyloxy)octadecanoic acid is CCCCCCCCCCCCCCCCC(OC(=O)CCCCCCCCC=O)C(=O)O.NCCN.
What is the InChIKey of ethane-1,2-diamine;2-(10-oxodecanoyloxy)octadecanoic acid?
The InChIKey is UZKRYMNPCVTKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52O5.C2H8N2/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20-23-26(28(31)32)33-27(30)24-21-18-15-13-16-19-22-25-29;3-1-2-4/h25-26H,2-24H2,1H3,(H,31,32);1-4H2.
What are the key properties of ethane-1,2-diamine;2-(10-oxodecanoyloxy)octadecanoic acid?
ethane-1,2-diamine;2-(10-oxodecanoyloxy)octadecanoic acid has a molecular weight of 528.82 g/mol, XLogP of 7.08, 27 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diamine;2-(10-oxodecanoyloxy)octadecanoic acid is sourced from PubChem (CID 142714951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).