2,6-diaminohexanoyl (Z)-2-acetyloctadec-9-eneperoxoate

C26H48N2O5 — CID 142693444

IUPAC2,6-diaminohexanoyl (Z)-2-acetyloctadec-9-eneperoxoate
SMILESCCCCCCCC/C=C\CCCCCCC(C(C)=O)C(=O)OOC(=O)C(N)CCCCN
InChIInChI=1S/C26H48N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23(22(2)29)25(30)32-33-26(31)24(28)20-17-18-21-27/h10-11,23-24H,3-9,12-21,27-28H2,1-2H3/b11-10-
InChIKeyRAHMJBHDRNMBHQ-KHPPLWFESA-N
MW468.68 g/mol
LogP5.30
Rot. Bonds21

About 2,6-diaminohexanoyl (Z)-2-acetyloctadec-9-eneperoxoate

2,6-diaminohexanoyl (Z)-2-acetyloctadec-9-eneperoxoate (PubChem CID 142693444) has the molecular formula C26H48N2O5 and a molecular weight of 468.68 g/mol. Its IUPAC name is 2,6-diaminohexanoyl (Z)-2-acetyloctadec-9-eneperoxoate.

Molecular Properties

Compound Name2,6-diaminohexanoyl (Z)-2-acetyloctadec-9-eneperoxoate
PubChem CID142693444
Molecular FormulaC26H48N2O5
Molecular Weight468.68 g/mol
Exact Mass468.36
IUPAC Name2,6-diaminohexanoyl (Z)-2-acetyloctadec-9-eneperoxoate
SMILESCCCCCCCC/C=C\CCCCCCC(C(C)=O)C(=O)OOC(=O)C(N)CCCCN
InChIInChI=1S/C26H48N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23(22(2)29)25(30)32-33-26(31)24(28)20-17-18-21-27/h10-11,23-24H,3-9,12-21,27-28H2,1-2H3/b11-10-
InChIKeyRAHMJBHDRNMBHQ-KHPPLWFESA-N
XLogP5.30
TPSA121.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.68
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-2-aminooctadec-9-enoate
CID 160622893
methyl (Z)-2-aminohexadec-9-enoate
CID 150010040
2,6-diamino-N-[2-[2,6-diaminohexanoyl-[(E)-octadec-9-enyl]amino]ethyl]-N-[(E)-octadec-9-enyl]hexanamide
CID 23599721
(Z)-2-aminooctadec-9-enamide
CID 56663673
tris((2S)-2,6-diaminohexanoic acid);bis(dihydroxy-[(Z)-octadec-9-enoxy]-sulfanylidene-λ5-phosphane)
CID 91810829
octadecyl (2R)-2,6-diaminohexanoate
CID 98551343
methyl (E)-2-aminododec-6-enoate
CID 175078394
nonadecyl (2S)-2,6-diaminohexanoate
CID 54272011
2-[(Z)-hexadec-7-enyl]propanedioic acid
CID 87263289
ethyl 2-acetyltridecanoate
CID 539486
2-[(Z)-heptadec-10-enyl]propanedioic acid
CID 174772234
2-hexadec-7-enylpropanedioic acid
CID 173063889

Frequently Asked Questions

What is the IUPAC name of 2,6-diaminohexanoyl (Z)-2-acetyloctadec-9-eneperoxoate?
The IUPAC name of 2,6-diaminohexanoyl (Z)-2-acetyloctadec-9-eneperoxoate (CID 142693444) is 2,6-diaminohexanoyl (Z)-2-acetyloctadec-9-eneperoxoate.
What is the SMILES notation for 2,6-diaminohexanoyl (Z)-2-acetyloctadec-9-eneperoxoate?
The canonical SMILES for 2,6-diaminohexanoyl (Z)-2-acetyloctadec-9-eneperoxoate is CCCCCCCC/C=C\CCCCCCC(C(C)=O)C(=O)OOC(=O)C(N)CCCCN.
What is the InChIKey of 2,6-diaminohexanoyl (Z)-2-acetyloctadec-9-eneperoxoate?
The InChIKey is RAHMJBHDRNMBHQ-KHPPLWFESA-N. The full InChI is InChI=1S/C26H48N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23(22(2)29)25(30)32-33-26(31)24(28)20-17-18-21-27/h10-11,23-24H,3-9,12-21,27-28H2,1-2H3/b11-10-.
What are the key properties of 2,6-diaminohexanoyl (Z)-2-acetyloctadec-9-eneperoxoate?
2,6-diaminohexanoyl (Z)-2-acetyloctadec-9-eneperoxoate has a molecular weight of 468.68 g/mol, XLogP of 5.30, 21 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diaminohexanoyl (Z)-2-acetyloctadec-9-eneperoxoate is sourced from PubChem (CID 142693444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).