(4-oxobutanoylamino) 8-(octanoylamino)octanoate

C20H36N2O5 — CID 123384536

IUPAC(4-oxobutanoylamino) 8-(octanoylamino)octanoate
SMILESCCCCCCCC(=O)NCCCCCCCC(=O)ONC(=O)CCC=O
InChIInChI=1S/C20H36N2O5/c1-2-3-4-6-9-13-18(24)21-16-11-8-5-7-10-15-20(26)27-22-19(25)14-12-17-23/h17H,2-16H2,1H3,(H,21,24)(H,22,25)
InChIKeyXOVINIWVZSIZRY-UHFFFAOYSA-N
MW384.52 g/mol
LogP3.36
Rot. Bonds17

About (4-oxobutanoylamino) 8-(octanoylamino)octanoate

(4-oxobutanoylamino) 8-(octanoylamino)octanoate (PubChem CID 123384536) has the molecular formula C20H36N2O5 and a molecular weight of 384.52 g/mol. Its IUPAC name is (4-oxobutanoylamino) 8-(octanoylamino)octanoate.

Molecular Properties

Compound Name(4-oxobutanoylamino) 8-(octanoylamino)octanoate
PubChem CID123384536
Molecular FormulaC20H36N2O5
Molecular Weight384.52 g/mol
Exact Mass384.26
IUPAC Name(4-oxobutanoylamino) 8-(octanoylamino)octanoate
SMILESCCCCCCCC(=O)NCCCCCCCC(=O)ONC(=O)CCC=O
InChIInChI=1S/C20H36N2O5/c1-2-3-4-6-9-13-18(24)21-16-11-8-5-7-10-15-20(26)27-22-19(25)14-12-17-23/h17H,2-16H2,1H3,(H,21,24)(H,22,25)
InChIKeyXOVINIWVZSIZRY-UHFFFAOYSA-N
XLogP3.36
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

14-oxo-N-pentadecyltetradecanamide
CID 90756507
6-oxo-N-pentylhexanamide
CID 90124095
(octadecanoylamino) (Z)-octadec-9-enoate
CID 88515409
methyl 5-(octadecanoylamino)pentanoate
CID 155660844
methyl 6-(nonanoylamino)hexanoate
CID 43423430
methyl 10-(octadecanoylamino)decanoate
CID 54073329
N-(3-oxopropyl)octanamide
CID 163482929
N-hexadecylhexanamide
CID 4953738
N-tetradecyloctanamide
CID 151737522
N-[6-(tricosanoylamino)hexyl]tricosanamide
CID 102117558
N-[7-(dodecanoylamino)heptyl]dodecanamide
CID 4580774
N-dodecylhexanamide
CID 3362981

Frequently Asked Questions

What is the IUPAC name of (4-oxobutanoylamino) 8-(octanoylamino)octanoate?
The IUPAC name of (4-oxobutanoylamino) 8-(octanoylamino)octanoate (CID 123384536) is (4-oxobutanoylamino) 8-(octanoylamino)octanoate.
What is the SMILES notation for (4-oxobutanoylamino) 8-(octanoylamino)octanoate?
The canonical SMILES for (4-oxobutanoylamino) 8-(octanoylamino)octanoate is CCCCCCCC(=O)NCCCCCCCC(=O)ONC(=O)CCC=O.
What is the InChIKey of (4-oxobutanoylamino) 8-(octanoylamino)octanoate?
The InChIKey is XOVINIWVZSIZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2O5/c1-2-3-4-6-9-13-18(24)21-16-11-8-5-7-10-15-20(26)27-22-19(25)14-12-17-23/h17H,2-16H2,1H3,(H,21,24)(H,22,25).
What are the key properties of (4-oxobutanoylamino) 8-(octanoylamino)octanoate?
(4-oxobutanoylamino) 8-(octanoylamino)octanoate has a molecular weight of 384.52 g/mol, XLogP of 3.36, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxobutanoylamino) 8-(octanoylamino)octanoate is sourced from PubChem (CID 123384536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).