4-amino-5-dodecanoyloxy-5-oxopentanoic acid;12-octylicosan-1-ol

C45H89NO6 — CID 174825691

IUPAC4-amino-5-dodecanoyloxy-5-oxopentanoic acid;12-octylicosan-1-ol
SMILESCCCCCCCCC(CCCCCCCC)CCCCCCCCCCCO.CCCCCCCCCCCC(=O)OC(=O)C(N)CCC(=O)O
InChIInChI=1S/C28H58O.C17H31NO5/c1-3-5-7-9-16-20-24-28(25-21-17-10-8-6-4-2)26-22-18-14-12-11-13-15-19-23-27-29;1-2-3-4-5-6-7-8-9-10-11-16(21)23-17(22)14(18)12-13-15(19)20/h28-29H,3-27H2,1-2H3;14H,2-13,18H2,1H3,(H,19,20)
InChIKeyVTJYDUDKPLEIER-UHFFFAOYSA-N
MW740.21 g/mol
LogP13.17
Rot. Bonds39

About 4-amino-5-dodecanoyloxy-5-oxopentanoic acid;12-octylicosan-1-ol

4-amino-5-dodecanoyloxy-5-oxopentanoic acid;12-octylicosan-1-ol (PubChem CID 174825691) has the molecular formula C45H89NO6 and a molecular weight of 740.21 g/mol. Its IUPAC name is 4-amino-5-dodecanoyloxy-5-oxopentanoic acid;12-octylicosan-1-ol.

Molecular Properties

Compound Name4-amino-5-dodecanoyloxy-5-oxopentanoic acid;12-octylicosan-1-ol
PubChem CID174825691
Molecular FormulaC45H89NO6
Molecular Weight740.21 g/mol
Exact Mass739.67
IUPAC Name4-amino-5-dodecanoyloxy-5-oxopentanoic acid;12-octylicosan-1-ol
SMILESCCCCCCCCC(CCCCCCCC)CCCCCCCCCCCO.CCCCCCCCCCCC(=O)OC(=O)C(N)CCC(=O)O
InChIInChI=1S/C28H58O.C17H31NO5/c1-3-5-7-9-16-20-24-28(25-21-17-10-8-6-4-2)26-22-18-14-12-11-13-15-19-23-27-29;1-2-3-4-5-6-7-8-9-10-11-16(21)23-17(22)14(18)12-13-15(19)20/h28-29H,3-27H2,1-2H3;14H,2-13,18H2,1H3,(H,19,20)
InChIKeyVTJYDUDKPLEIER-UHFFFAOYSA-N
XLogP13.17
TPSA126.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.21
LogP ≤ 513.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-(12-octyltetracosanoyloxy)-5-oxopentanoic acid
CID 175438764
4-amino-5-oxo-5-tetracosanoyloxypentanoic acid
CID 170430901
(4S)-4-amino-5-octanoyloxy-5-oxopentanoic acid
CID 87093144
4-amino-5-dodecanoyloxy-5-oxopentanoic acid;octadecanamide
CID 87706708
4-amino-5-octadecanoyloxy-5-oxopentanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol
CID 89414415
dioctadecanoyl (2S)-2-aminopentanedioate
CID 57221683
4-amino-5-dodecanoyloxy-5-oxopentanoic acid;2,5-diamino-5-oxopentanoic acid
CID 126494554
tetrasodium;ditetradecanoyl (2S)-2-aminopentanedioate;hydride
CID 175312951
octadecanoyl 18-octyltriacontanoate
CID 87077721
1-O-(2-aminoacetyl) 5-O-dodecanoyl (2S)-2-aminopentanedioate
CID 174825686
sodium;5-O-dodecanoyl 1-O-(4-hydroxybutyl) (2S)-2-aminopentanedioate;hydride
CID 174513542
3-amino-4-decanoyloxy-4-oxobutanoic acid
CID 87121453

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-dodecanoyloxy-5-oxopentanoic acid;12-octylicosan-1-ol?
The IUPAC name of 4-amino-5-dodecanoyloxy-5-oxopentanoic acid;12-octylicosan-1-ol (CID 174825691) is 4-amino-5-dodecanoyloxy-5-oxopentanoic acid;12-octylicosan-1-ol.
What is the SMILES notation for 4-amino-5-dodecanoyloxy-5-oxopentanoic acid;12-octylicosan-1-ol?
The canonical SMILES for 4-amino-5-dodecanoyloxy-5-oxopentanoic acid;12-octylicosan-1-ol is CCCCCCCCC(CCCCCCCC)CCCCCCCCCCCO.CCCCCCCCCCCC(=O)OC(=O)C(N)CCC(=O)O.
What is the InChIKey of 4-amino-5-dodecanoyloxy-5-oxopentanoic acid;12-octylicosan-1-ol?
The InChIKey is VTJYDUDKPLEIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H58O.C17H31NO5/c1-3-5-7-9-16-20-24-28(25-21-17-10-8-6-4-2)26-22-18-14-12-11-13-15-19-23-27-29;1-2-3-4-5-6-7-8-9-10-11-16(21)23-17(22)14(18)12-13-15(19)20/h28-29H,3-27H2,1-2H3;14H,2-13,18H2,1H3,(H,19,20).
What are the key properties of 4-amino-5-dodecanoyloxy-5-oxopentanoic acid;12-octylicosan-1-ol?
4-amino-5-dodecanoyloxy-5-oxopentanoic acid;12-octylicosan-1-ol has a molecular weight of 740.21 g/mol, XLogP of 13.17, 39 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-dodecanoyloxy-5-oxopentanoic acid;12-octylicosan-1-ol is sourced from PubChem (CID 174825691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).