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

C21H33NO3 — CID 140997111

IUPACN-[6-oxo-6-(6-oxocyclohexa-2,4-dien-1-yl)hexyl]nonanamide
SMILESCCCCCCCCC(=O)NCCCCCC(=O)C1C=CC=CC1=O
InChIInChI=1S/C21H33NO3/c1-2-3-4-5-6-9-16-21(25)22-17-12-7-8-14-19(23)18-13-10-11-15-20(18)24/h10-11,13,15,18H,2-9,12,14,16-17H2,1H3,(H,22,25)
InChIKeyQTRHOMAWJLPWEI-UHFFFAOYSA-N
MW347.50 g/mol
LogP4.29
Rot. Bonds14

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

N-[6-oxo-6-(6-oxocyclohexa-2,4-dien-1-yl)hexyl]nonanamide (PubChem CID 140997111) has the molecular formula C21H33NO3 and a molecular weight of 347.50 g/mol. Its IUPAC name is N-[6-oxo-6-(6-oxocyclohexa-2,4-dien-1-yl)hexyl]nonanamide.

Molecular Properties

Compound NameN-[6-oxo-6-(6-oxocyclohexa-2,4-dien-1-yl)hexyl]nonanamide
PubChem CID140997111
Molecular FormulaC21H33NO3
Molecular Weight347.50 g/mol
Exact Mass347.25
IUPAC NameN-[6-oxo-6-(6-oxocyclohexa-2,4-dien-1-yl)hexyl]nonanamide
SMILESCCCCCCCCC(=O)NCCCCCC(=O)C1C=CC=CC1=O
InChIInChI=1S/C21H33NO3/c1-2-3-4-5-6-9-16-21(25)22-17-12-7-8-14-19(23)18-13-10-11-15-20(18)24/h10-11,13,15,18H,2-9,12,14,16-17H2,1H3,(H,22,25)
InChIKeyQTRHOMAWJLPWEI-UHFFFAOYSA-N
XLogP4.29
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
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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Related Compounds

N-[8-(heptanoylamino)octyl]heptanamide
CID 3252783
N-octadecyloctanamide
CID 5161729
N-[4-(heptanoylamino)butyl]heptanamide
CID 3363703
N-[6-(pentadecanoylamino)hexyl]pentadecanamide
CID 102117556
N-dodecylhexanamide
CID 3362981
N,N'-dihexadecyldecanediamide
CID 17080069
N-[8-(dodecanoylamino)octyl]dodecanamide
CID 3273664
N-tetradecyloctanamide
CID 151737522
N-[6-(tricosanoylamino)hexyl]tricosanamide
CID 102117558
N-nonyltridecanamide
CID 154228217
N-pentylicosanamide
CID 139961886
N-hexadecylhexanamide
CID 4953738

Frequently Asked Questions

What is the IUPAC name of N-[6-oxo-6-(6-oxocyclohexa-2,4-dien-1-yl)hexyl]nonanamide?
The IUPAC name of N-[6-oxo-6-(6-oxocyclohexa-2,4-dien-1-yl)hexyl]nonanamide (CID 140997111) is N-[6-oxo-6-(6-oxocyclohexa-2,4-dien-1-yl)hexyl]nonanamide.
What is the SMILES notation for N-[6-oxo-6-(6-oxocyclohexa-2,4-dien-1-yl)hexyl]nonanamide?
The canonical SMILES for N-[6-oxo-6-(6-oxocyclohexa-2,4-dien-1-yl)hexyl]nonanamide is CCCCCCCCC(=O)NCCCCCC(=O)C1C=CC=CC1=O.
What is the InChIKey of N-[6-oxo-6-(6-oxocyclohexa-2,4-dien-1-yl)hexyl]nonanamide?
The InChIKey is QTRHOMAWJLPWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO3/c1-2-3-4-5-6-9-16-21(25)22-17-12-7-8-14-19(23)18-13-10-11-15-20(18)24/h10-11,13,15,18H,2-9,12,14,16-17H2,1H3,(H,22,25).
What are the key properties of N-[6-oxo-6-(6-oxocyclohexa-2,4-dien-1-yl)hexyl]nonanamide?
N-[6-oxo-6-(6-oxocyclohexa-2,4-dien-1-yl)hexyl]nonanamide has a molecular weight of 347.50 g/mol, XLogP of 4.29, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-oxo-6-(6-oxocyclohexa-2,4-dien-1-yl)hexyl]nonanamide is sourced from PubChem (CID 140997111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).