tert-butyl 1-[11-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]-6-nitrosoundecyl]cyclopropane-1-carboxylate

C27H47NO5 — CID 121354058

IUPACtert-butyl 1-[11-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]-6-nitrosoundecyl]cyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1(CCCCCC(CCCCCC2(C(=O)OC(C)(C)C)CC2)N=O)CC1
InChIInChI=1S/C27H47NO5/c1-24(2,3)32-22(29)26(17-18-26)15-11-7-9-13-21(28-31)14-10-8-12-16-27(19-20-27)23(30)33-25(4,5)6/h21H,7-20H2,1-6H3
InChIKeyROECUEWCWQFBCD-UHFFFAOYSA-N
MW465.68 g/mol
LogP7.27
Rot. Bonds15

About tert-butyl 1-[11-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]-6-nitrosoundecyl]cyclopropane-1-carboxylate

tert-butyl 1-[11-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]-6-nitrosoundecyl]cyclopropane-1-carboxylate (PubChem CID 121354058) has the molecular formula C27H47NO5 and a molecular weight of 465.68 g/mol. Its IUPAC name is tert-butyl 1-[11-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]-6-nitrosoundecyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[11-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]-6-nitrosoundecyl]cyclopropane-1-carboxylate
PubChem CID121354058
Molecular FormulaC27H47NO5
Molecular Weight465.68 g/mol
Exact Mass465.35
IUPAC Nametert-butyl 1-[11-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]-6-nitrosoundecyl]cyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1(CCCCCC(CCCCCC2(C(=O)OC(C)(C)C)CC2)N=O)CC1
InChIInChI=1S/C27H47NO5/c1-24(2,3)32-22(29)26(17-18-26)15-11-7-9-13-21(28-31)14-10-8-12-16-27(19-20-27)23(30)33-25(4,5)6/h21H,7-20H2,1-6H3
InChIKeyROECUEWCWQFBCD-UHFFFAOYSA-N
XLogP7.27
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.68
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 1-[11-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]-6-nitrosoundecyl]cyclopropane-1-carboxylate with MolForge

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Related Compounds

tert-butyl 1-(3-methoxypropyl)cyclopropane-1-carboxylate
CID 154791918
tert-butyl 1-(7-bromoheptyl)cyclobutane-1-carboxylate
CID 166525029
tert-butyl 1-[6-hydroxy-11-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]undecyl]cyclopropane-1-carboxylate;1-[9-(1-carboxycyclopropyl)-5-hydroxynonyl]cyclopropane-1-carboxylic acid;1-[11-(1-carboxycyclopropyl)-6-hydroxyundecyl]cyclopropane-1-carboxylic acid;1-(12-carboxy-6-hydroxy-12-methyltridecyl)cyclopropane-1-carboxylic acid;1-(10-carboxy-5-hydroxy-10-methylundecyl)cyclobutane-1-carboxylic acid;1-(10-carboxy-5-hydroxy-10-methylundecyl)cyclopropane-1-carboxylic acid
CID 158057219
tert-butyl 1-butylcyclohexane-1-carboxylate
CID 150671065
tert-butyl 1-[10-[1-(2-iminoacetyl)cyclobutyl]decyl]cyclopropane-1-carboxylate
CID 123874947
tert-butyl 1-(4-oxo-4-piperidin-1-ylbutyl)cyclohexane-1-carboxylate
CID 137487632
1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]cyclopropane-1-carboxylic acid
CID 154533814
tert-butyl 4-(2-hydroxyethyl)oxane-4-carboxylate;ethane
CID 144998191
tert-butyl 1,1-dioxo-4-propylthiane-4-carboxylate
CID 130272215
tert-butyl 4-[6-(oxan-2-yloxy)hexyl]-1,1-dioxothiane-4-carboxylate
CID 142526772
1-[6-hydroxy-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]undecyl]cyclopropane-1-carboxylic acid
CID 90941493
19-nitrosoheptatriacontane
CID 88669606

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[11-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]-6-nitrosoundecyl]cyclopropane-1-carboxylate?
The IUPAC name of tert-butyl 1-[11-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]-6-nitrosoundecyl]cyclopropane-1-carboxylate (CID 121354058) is tert-butyl 1-[11-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]-6-nitrosoundecyl]cyclopropane-1-carboxylate.
What is the SMILES notation for tert-butyl 1-[11-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]-6-nitrosoundecyl]cyclopropane-1-carboxylate?
The canonical SMILES for tert-butyl 1-[11-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]-6-nitrosoundecyl]cyclopropane-1-carboxylate is CC(C)(C)OC(=O)C1(CCCCCC(CCCCCC2(C(=O)OC(C)(C)C)CC2)N=O)CC1.
What is the InChIKey of tert-butyl 1-[11-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]-6-nitrosoundecyl]cyclopropane-1-carboxylate?
The InChIKey is ROECUEWCWQFBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47NO5/c1-24(2,3)32-22(29)26(17-18-26)15-11-7-9-13-21(28-31)14-10-8-12-16-27(19-20-27)23(30)33-25(4,5)6/h21H,7-20H2,1-6H3.
What are the key properties of tert-butyl 1-[11-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]-6-nitrosoundecyl]cyclopropane-1-carboxylate?
tert-butyl 1-[11-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]-6-nitrosoundecyl]cyclopropane-1-carboxylate has a molecular weight of 465.68 g/mol, XLogP of 7.27, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[11-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]-6-nitrosoundecyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 121354058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).