8,13-dioxo-13-(6-oxoheptylamino)tridecanoic acid

C20H35NO5 — CID 159429348

IUPAC8,13-dioxo-13-(6-oxoheptylamino)tridecanoic acid
SMILESCC(=O)CCCCCNC(=O)CCCCC(=O)CCCCCCC(=O)O
InChIInChI=1S/C20H35NO5/c1-17(22)11-5-4-10-16-21-19(24)14-9-8-13-18(23)12-6-2-3-7-15-20(25)26/h2-16H2,1H3,(H,21,24)(H,25,26)
InChIKeyIFNOUGCMHBPENV-UHFFFAOYSA-N
MW369.50 g/mol
LogP3.81
Rot. Bonds18

About 8,13-dioxo-13-(6-oxoheptylamino)tridecanoic acid

8,13-dioxo-13-(6-oxoheptylamino)tridecanoic acid (PubChem CID 159429348) has the molecular formula C20H35NO5 and a molecular weight of 369.50 g/mol. Its IUPAC name is 8,13-dioxo-13-(6-oxoheptylamino)tridecanoic acid.

Molecular Properties

Compound Name8,13-dioxo-13-(6-oxoheptylamino)tridecanoic acid
PubChem CID159429348
Molecular FormulaC20H35NO5
Molecular Weight369.50 g/mol
Exact Mass369.25
IUPAC Name8,13-dioxo-13-(6-oxoheptylamino)tridecanoic acid
SMILESCC(=O)CCCCCNC(=O)CCCCC(=O)CCCCCCC(=O)O
InChIInChI=1S/C20H35NO5/c1-17(22)11-5-4-10-16-21-19(24)14-9-8-13-18(23)12-6-2-3-7-15-20(25)26/h2-16H2,1H3,(H,21,24)(H,25,26)
InChIKeyIFNOUGCMHBPENV-UHFFFAOYSA-N
XLogP3.81
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.50
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

12-[[14-(11-carboxyundecylamino)-14-oxotetradecanoyl]amino]dodecanoic acid
CID 139798562
9-[6-(8-carboxyoctanoylamino)hexylamino]-9-oxononanoic acid
CID 139798563
6-[6-(6-acetamidohexanoylamino)hexanoylamino]hexanoic acid
CID 59079185
12-(4-carboxybutanoylamino)dodecanoic acid
CID 141106762
azane;6-[6-(5-carboxypentanoylamino)hexylamino]-6-oxohexanoic acid
CID 170853910
8-[3-[2-[[3-(7-carboxyheptylamino)-3-oxopropoxy]methyl]-3-(3,12-dioxotridecoxy)-2-methylpropoxy]propanoylamino]octanoic acid
CID 157167737
N,N'-bis(6-oxoheptyl)hexanediamide;butane;ethane
CID 145408136
6-(hexylamino)-6-oxohexanoic acid
CID 22448385
N-(10-oxoundecyl)dodecanamide
CID 171771299
11-(dodecanoylamino)undecanoic acid
CID 4163254
5-amino-N-(11-oxododecyl)pentanamide
CID 171093439
7-[4-(methylamino)butanoylamino]heptanoic acid
CID 61158719

Frequently Asked Questions

What is the IUPAC name of 8,13-dioxo-13-(6-oxoheptylamino)tridecanoic acid?
The IUPAC name of 8,13-dioxo-13-(6-oxoheptylamino)tridecanoic acid (CID 159429348) is 8,13-dioxo-13-(6-oxoheptylamino)tridecanoic acid.
What is the SMILES notation for 8,13-dioxo-13-(6-oxoheptylamino)tridecanoic acid?
The canonical SMILES for 8,13-dioxo-13-(6-oxoheptylamino)tridecanoic acid is CC(=O)CCCCCNC(=O)CCCCC(=O)CCCCCCC(=O)O.
What is the InChIKey of 8,13-dioxo-13-(6-oxoheptylamino)tridecanoic acid?
The InChIKey is IFNOUGCMHBPENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO5/c1-17(22)11-5-4-10-16-21-19(24)14-9-8-13-18(23)12-6-2-3-7-15-20(25)26/h2-16H2,1H3,(H,21,24)(H,25,26).
What are the key properties of 8,13-dioxo-13-(6-oxoheptylamino)tridecanoic acid?
8,13-dioxo-13-(6-oxoheptylamino)tridecanoic acid has a molecular weight of 369.50 g/mol, XLogP of 3.81, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,13-dioxo-13-(6-oxoheptylamino)tridecanoic acid is sourced from PubChem (CID 159429348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).