[(2E)-cyclooct-2-en-1-yl] 2-[4-(acetyloxymethyl)-2-[(6-amino-6-oxohexyl)amino]phenyl]acetate

C25H36N2O5 — CID 162138617

IUPAC[(2E)-cyclooct-2-en-1-yl] 2-[4-(acetyloxymethyl)-2-[(6-amino-6-oxohexyl)amino]phenyl]acetate
SMILESCC(=O)OCc1ccc(CC(=O)OC2/C=C\CCCCC2)c(NCCCCCC(N)=O)c1
InChIInChI=1S/C25H36N2O5/c1-19(28)31-18-20-13-14-21(23(16-20)27-15-9-5-8-12-24(26)29)17-25(30)32-22-10-6-3-2-4-7-11-22/h6,10,13-14,16,22,27H,2-5,7-9,11-12,15,17-18H2,1H3,(H2,26,29)/b10-6-
InChIKeyJXZQLFNPAPCGOU-POHAHGRESA-N
MW444.57 g/mol
LogP4.18
Rot. Bonds12

About [(2E)-cyclooct-2-en-1-yl] 2-[4-(acetyloxymethyl)-2-[(6-amino-6-oxohexyl)amino]phenyl]acetate

[(2E)-cyclooct-2-en-1-yl] 2-[4-(acetyloxymethyl)-2-[(6-amino-6-oxohexyl)amino]phenyl]acetate (PubChem CID 162138617) has the molecular formula C25H36N2O5 and a molecular weight of 444.57 g/mol. Its IUPAC name is [(2E)-cyclooct-2-en-1-yl] 2-[4-(acetyloxymethyl)-2-[(6-amino-6-oxohexyl)amino]phenyl]acetate.

Molecular Properties

Compound Name[(2E)-cyclooct-2-en-1-yl] 2-[4-(acetyloxymethyl)-2-[(6-amino-6-oxohexyl)amino]phenyl]acetate
PubChem CID162138617
Molecular FormulaC25H36N2O5
Molecular Weight444.57 g/mol
Exact Mass444.26
IUPAC Name[(2E)-cyclooct-2-en-1-yl] 2-[4-(acetyloxymethyl)-2-[(6-amino-6-oxohexyl)amino]phenyl]acetate
SMILESCC(=O)OCc1ccc(CC(=O)OC2/C=C\CCCCC2)c(NCCCCCC(N)=O)c1
InChIInChI=1S/C25H36N2O5/c1-19(28)31-18-20-13-14-21(23(16-20)27-15-9-5-8-12-24(26)29)17-25(30)32-22-10-6-3-2-4-7-11-22/h6,10,13-14,16,22,27H,2-5,7-9,11-12,15,17-18H2,1H3,(H2,26,29)/b10-6-
InChIKeyJXZQLFNPAPCGOU-POHAHGRESA-N
XLogP4.18
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl] 2-[4-(acetyloxymethyl)-2-(3-oxobutyl)phenyl]acetate
CID 158616945
[(2E)-cyclooct-2-en-1-yl] 3,3-dimethylbutanoate
CID 157293657
[(1R)-cyclohept-2-en-1-yl] acetate
CID 12858459
[(1R)-cyclohept-2-en-1-yl] 2-methylpropanoate
CID 14932680
[(2E)-cyclooct-2-en-1-yl] N-butylcarbamate
CID 155745211
[(2Z)-cyclonon-2-en-1-yl] ethyl carbonate
CID 10856794
5-(cyclohex-2-en-1-ylamino)pentanamide
CID 106237404
6-aminohexyl 2-phenylacetate;carbon dioxide;6-[[(2E)-cyclooct-2-en-1-yl]oxycarbonylamino]hexyl 2-phenylacetate;1,4-dimethyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazine;3,6-dimethyl-1,2,4,5-tetrazine
CID 159858743
cyclohex-2-en-1-yl propanoate
CID 10986464
7-cyclohex-2-en-1-yloxycarbonylnonanoic acid
CID 141096786
cyclohex-2-en-1-yl acetate;methane
CID 159882311
cyclohept-2-en-1-yl ethyl carbonate
CID 15310932

Frequently Asked Questions

What is the IUPAC name of [(2E)-cyclooct-2-en-1-yl] 2-[4-(acetyloxymethyl)-2-[(6-amino-6-oxohexyl)amino]phenyl]acetate?
The IUPAC name of [(2E)-cyclooct-2-en-1-yl] 2-[4-(acetyloxymethyl)-2-[(6-amino-6-oxohexyl)amino]phenyl]acetate (CID 162138617) is [(2E)-cyclooct-2-en-1-yl] 2-[4-(acetyloxymethyl)-2-[(6-amino-6-oxohexyl)amino]phenyl]acetate.
What is the SMILES notation for [(2E)-cyclooct-2-en-1-yl] 2-[4-(acetyloxymethyl)-2-[(6-amino-6-oxohexyl)amino]phenyl]acetate?
The canonical SMILES for [(2E)-cyclooct-2-en-1-yl] 2-[4-(acetyloxymethyl)-2-[(6-amino-6-oxohexyl)amino]phenyl]acetate is CC(=O)OCc1ccc(CC(=O)OC2/C=C\CCCCC2)c(NCCCCCC(N)=O)c1.
What is the InChIKey of [(2E)-cyclooct-2-en-1-yl] 2-[4-(acetyloxymethyl)-2-[(6-amino-6-oxohexyl)amino]phenyl]acetate?
The InChIKey is JXZQLFNPAPCGOU-POHAHGRESA-N. The full InChI is InChI=1S/C25H36N2O5/c1-19(28)31-18-20-13-14-21(23(16-20)27-15-9-5-8-12-24(26)29)17-25(30)32-22-10-6-3-2-4-7-11-22/h6,10,13-14,16,22,27H,2-5,7-9,11-12,15,17-18H2,1H3,(H2,26,29)/b10-6-.
What are the key properties of [(2E)-cyclooct-2-en-1-yl] 2-[4-(acetyloxymethyl)-2-[(6-amino-6-oxohexyl)amino]phenyl]acetate?
[(2E)-cyclooct-2-en-1-yl] 2-[4-(acetyloxymethyl)-2-[(6-amino-6-oxohexyl)amino]phenyl]acetate has a molecular weight of 444.57 g/mol, XLogP of 4.18, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-cyclooct-2-en-1-yl] 2-[4-(acetyloxymethyl)-2-[(6-amino-6-oxohexyl)amino]phenyl]acetate is sourced from PubChem (CID 162138617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).