5-hexyl-3-[8-[2-[2-(methylamino)ethylamino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid

C26H49N3O3 — CID 22964422

IUPAC5-hexyl-3-[8-[2-[2-(methylamino)ethylamino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCCCCCC1C=C(CCCCCCCC(=O)NCCNCCNC)CC(C(=O)O)C1
InChIInChI=1S/C26H49N3O3/c1-3-4-5-9-12-22-19-23(21-24(20-22)26(31)32)13-10-7-6-8-11-14-25(30)29-18-17-28-16-15-27-2/h19,22,24,27-28H,3-18,20-21H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyQPETYYRRNKSWTR-UHFFFAOYSA-N
MW451.70 g/mol
LogP4.65
Rot. Bonds20

About 5-hexyl-3-[8-[2-[2-(methylamino)ethylamino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid

5-hexyl-3-[8-[2-[2-(methylamino)ethylamino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 22964422) has the molecular formula C26H49N3O3 and a molecular weight of 451.70 g/mol. Its IUPAC name is 5-hexyl-3-[8-[2-[2-(methylamino)ethylamino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name5-hexyl-3-[8-[2-[2-(methylamino)ethylamino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID22964422
Molecular FormulaC26H49N3O3
Molecular Weight451.70 g/mol
Exact Mass451.38
IUPAC Name5-hexyl-3-[8-[2-[2-(methylamino)ethylamino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCCCCCC1C=C(CCCCCCCC(=O)NCCNCCNC)CC(C(=O)O)C1
InChIInChI=1S/C26H49N3O3/c1-3-4-5-9-12-22-19-23(21-24(20-22)26(31)32)13-10-7-6-8-11-14-25(30)29-18-17-28-16-15-27-2/h19,22,24,27-28H,3-18,20-21H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyQPETYYRRNKSWTR-UHFFFAOYSA-N
XLogP4.65
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.70
LogP ≤ 54.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-hexyl-3-[8-[2-[2-(methylamino)ethylamino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid with MolForge

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Related Compounds

Linoleamidopropyl dimethylamine dimer dilinoleate
CID 71587460
13-n-Heptanamidotridec-8(Z)-enoic acid
CID 44235171
14-(n-Hexylamino)-14-oxotetradec-8(Z)-enoic acid
CID 44235175
(11Z)-16-[[2-(Methylamino)-2-oxoacetyl]amino]-11-hexadecenoic Acid
CID 46852951
13-(2-(n-Butylamino)-2-oxoacetamido)tridec-8(Z)-enoic acid
CID 44234918
Dibehenamidopropyldimethylamine dilinoleate
CID 71587570
(Z)-17-oxo-17-(propylamino)heptadec-11-enoic acid
CID 46852952
(Z)-16-(butylamino)-16-oxohexadec-11-enoic acid
CID 46853121
(Z)-16-(butanoylamino)hexadec-11-enoic acid
CID 53309110
(E)-16-[[2-(methylamino)-2-oxoacetyl]amino]hexadec-11-enoic acid
CID 53308968
2-[(1S,4S,5S)-4-[(3,3-dimethylbutanoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid
CID 38029677
2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid
CID 38029656

Frequently Asked Questions

What is the IUPAC name of 5-hexyl-3-[8-[2-[2-(methylamino)ethylamino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 5-hexyl-3-[8-[2-[2-(methylamino)ethylamino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid (CID 22964422) is 5-hexyl-3-[8-[2-[2-(methylamino)ethylamino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 5-hexyl-3-[8-[2-[2-(methylamino)ethylamino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 5-hexyl-3-[8-[2-[2-(methylamino)ethylamino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid is CCCCCCC1C=C(CCCCCCCC(=O)NCCNCCNC)CC(C(=O)O)C1.
What is the InChIKey of 5-hexyl-3-[8-[2-[2-(methylamino)ethylamino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is QPETYYRRNKSWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49N3O3/c1-3-4-5-9-12-22-19-23(21-24(20-22)26(31)32)13-10-7-6-8-11-14-25(30)29-18-17-28-16-15-27-2/h19,22,24,27-28H,3-18,20-21H2,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 5-hexyl-3-[8-[2-[2-(methylamino)ethylamino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid?
5-hexyl-3-[8-[2-[2-(methylamino)ethylamino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 451.70 g/mol, XLogP of 4.65, 20 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-3-[8-[2-[2-(methylamino)ethylamino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 22964422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).