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

C28H54N4O3 — CID 22964420

IUPAC5-hexyl-3-[8-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCCCCCC1C=C(CCCCCCCC(=O)NCCNCCNCCNC)CC(C(=O)O)C1
InChIInChI=1S/C28H54N4O3/c1-3-4-5-9-12-24-21-25(23-26(22-24)28(34)35)13-10-7-6-8-11-14-27(33)32-20-19-31-18-17-30-16-15-29-2/h21,24,26,29-31H,3-20,22-23H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyGQNYTIMAIPMOMJ-UHFFFAOYSA-N
MW494.77 g/mol
LogP4.24
Rot. Bonds23

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

5-hexyl-3-[8-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 22964420) has the molecular formula C28H54N4O3 and a molecular weight of 494.77 g/mol. Its IUPAC name is 5-hexyl-3-[8-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name5-hexyl-3-[8-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID22964420
Molecular FormulaC28H54N4O3
Molecular Weight494.77 g/mol
Exact Mass494.42
IUPAC Name5-hexyl-3-[8-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCCCCCC1C=C(CCCCCCCC(=O)NCCNCCNCCNC)CC(C(=O)O)C1
InChIInChI=1S/C28H54N4O3/c1-3-4-5-9-12-24-21-25(23-26(22-24)28(34)35)13-10-7-6-8-11-14-27(33)32-20-19-31-18-17-30-16-15-29-2/h21,24,26,29-31H,3-20,22-23H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyGQNYTIMAIPMOMJ-UHFFFAOYSA-N
XLogP4.24
TPSA102.49 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.77
LogP ≤ 54.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

Linoleamidopropyl dimethylamine dimer dilinoleate
CID 71587460
Dibehenamidopropyldimethylamine dilinoleate
CID 71587570
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
(Z)-7-[2-[[[2-(4-cyclohexylbutanoylamino)acetyl]amino]methyl]cyclopropyl]hept-5-enoic acid
CID 44209719
11-[2-[9-[2-[2-(2-Aminoethylamino)ethylamino]ethylamino]-9-oxononyl]-5,6-dipentylcyclohex-2-en-1-yl]undec-9-enoic acid
CID 86022804
Einecs 282-467-2
CID 119057627
2-[(1S,4S,5S)-4-[[(1-acetylpiperidine-4-carbonyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid
CID 38029641
(Z)-7-[(1R,2S)-2-[[[2-(4-cyclohexylbutanoylamino)acetyl]amino]methyl]cyclopropyl]hept-5-enoic acid
CID 15704417
4-[[[(E)-tetradec-9-enoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 21470566
5-Hexyl-3-[8-[2-[2-(methylamino)ethyl-[(3-triethoxysilylpropylamino)methyl]amino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid
CID 22964421
5-Hexyl-3-[8-[2-[2-(methylamino)ethylamino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid
CID 22964422

Frequently Asked Questions

What is the IUPAC name of 5-hexyl-3-[8-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 5-hexyl-3-[8-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid (CID 22964420) is 5-hexyl-3-[8-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 5-hexyl-3-[8-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 5-hexyl-3-[8-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid is CCCCCCC1C=C(CCCCCCCC(=O)NCCNCCNCCNC)CC(C(=O)O)C1.
What is the InChIKey of 5-hexyl-3-[8-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is GQNYTIMAIPMOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54N4O3/c1-3-4-5-9-12-24-21-25(23-26(22-24)28(34)35)13-10-7-6-8-11-14-27(33)32-20-19-31-18-17-30-16-15-29-2/h21,24,26,29-31H,3-20,22-23H2,1-2H3,(H,32,33)(H,34,35).
What are the key properties of 5-hexyl-3-[8-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid?
5-hexyl-3-[8-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 494.77 g/mol, XLogP of 4.24, 23 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-3-[8-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 22964420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).