N-[1-oxo-1-(6-oxocyclohexa-2,4-dien-1-yl)hexan-2-yl]nonanamide

C21H33NO3 — CID 68733907

IUPACN-[1-oxo-1-(6-oxocyclohexa-2,4-dien-1-yl)hexan-2-yl]nonanamide
SMILESCCCCCCCCC(=O)NC(CCCC)C(=O)C1C=CC=CC1=O
InChIInChI=1S/C21H33NO3/c1-3-5-7-8-9-10-16-20(24)22-18(14-6-4-2)21(25)17-13-11-12-15-19(17)23/h11-13,15,17-18H,3-10,14,16H2,1-2H3,(H,22,24)
InChIKeyLUGYTDSTUTXISK-UHFFFAOYSA-N
MW347.50 g/mol
LogP4.29
Rot. Bonds13

About N-[1-oxo-1-(6-oxocyclohexa-2,4-dien-1-yl)hexan-2-yl]nonanamide

N-[1-oxo-1-(6-oxocyclohexa-2,4-dien-1-yl)hexan-2-yl]nonanamide (PubChem CID 68733907) has the molecular formula C21H33NO3 and a molecular weight of 347.50 g/mol. Its IUPAC name is N-[1-oxo-1-(6-oxocyclohexa-2,4-dien-1-yl)hexan-2-yl]nonanamide.

Molecular Properties

Compound NameN-[1-oxo-1-(6-oxocyclohexa-2,4-dien-1-yl)hexan-2-yl]nonanamide
PubChem CID68733907
Molecular FormulaC21H33NO3
Molecular Weight347.50 g/mol
Exact Mass347.25
IUPAC NameN-[1-oxo-1-(6-oxocyclohexa-2,4-dien-1-yl)hexan-2-yl]nonanamide
SMILESCCCCCCCCC(=O)NC(CCCC)C(=O)C1C=CC=CC1=O
InChIInChI=1S/C21H33NO3/c1-3-5-7-8-9-10-16-20(24)22-18(14-6-4-2)21(25)17-13-11-12-15-19(17)23/h11-13,15,17-18H,3-10,14,16H2,1-2H3,(H,22,24)
InChIKeyLUGYTDSTUTXISK-UHFFFAOYSA-N
XLogP4.29
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of N-[1-oxo-1-(6-oxocyclohexa-2,4-dien-1-yl)hexan-2-yl]nonanamide?
The IUPAC name of N-[1-oxo-1-(6-oxocyclohexa-2,4-dien-1-yl)hexan-2-yl]nonanamide (CID 68733907) is N-[1-oxo-1-(6-oxocyclohexa-2,4-dien-1-yl)hexan-2-yl]nonanamide.
What is the SMILES notation for N-[1-oxo-1-(6-oxocyclohexa-2,4-dien-1-yl)hexan-2-yl]nonanamide?
The canonical SMILES for N-[1-oxo-1-(6-oxocyclohexa-2,4-dien-1-yl)hexan-2-yl]nonanamide is CCCCCCCCC(=O)NC(CCCC)C(=O)C1C=CC=CC1=O.
What is the InChIKey of N-[1-oxo-1-(6-oxocyclohexa-2,4-dien-1-yl)hexan-2-yl]nonanamide?
The InChIKey is LUGYTDSTUTXISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO3/c1-3-5-7-8-9-10-16-20(24)22-18(14-6-4-2)21(25)17-13-11-12-15-19(17)23/h11-13,15,17-18H,3-10,14,16H2,1-2H3,(H,22,24).
What are the key properties of N-[1-oxo-1-(6-oxocyclohexa-2,4-dien-1-yl)hexan-2-yl]nonanamide?
N-[1-oxo-1-(6-oxocyclohexa-2,4-dien-1-yl)hexan-2-yl]nonanamide has a molecular weight of 347.50 g/mol, XLogP of 4.29, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-oxo-1-(6-oxocyclohexa-2,4-dien-1-yl)hexan-2-yl]nonanamide is sourced from PubChem (CID 68733907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).