(5-methyl-2-propan-2-ylcyclohexyl) 9-nitrosononyl carbonate

C20H37NO4 — CID 129206915

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 9-nitrosononyl carbonate
SMILESCC1CCC(C(C)C)C(OC(=O)OCCCCCCCCCN=O)C1
InChIInChI=1S/C20H37NO4/c1-16(2)18-12-11-17(3)15-19(18)25-20(22)24-14-10-8-6-4-5-7-9-13-21-23/h16-19H,4-15H2,1-3H3
InChIKeyMOSJPTQFAIJXEU-UHFFFAOYSA-N
MW355.52 g/mol
LogP6.10
Rot. Bonds12

About (5-methyl-2-propan-2-ylcyclohexyl) 9-nitrosononyl carbonate

(5-methyl-2-propan-2-ylcyclohexyl) 9-nitrosononyl carbonate (PubChem CID 129206915) has the molecular formula C20H37NO4 and a molecular weight of 355.52 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 9-nitrosononyl carbonate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 9-nitrosononyl carbonate
PubChem CID129206915
Molecular FormulaC20H37NO4
Molecular Weight355.52 g/mol
Exact Mass355.27
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 9-nitrosononyl carbonate
SMILESCC1CCC(C(C)C)C(OC(=O)OCCCCCCCCCN=O)C1
InChIInChI=1S/C20H37NO4/c1-16(2)18-12-11-17(3)15-19(18)25-20(22)24-14-10-8-6-4-5-7-9-13-21-23/h16-19H,4-15H2,1-3H3
InChIKeyMOSJPTQFAIJXEU-UHFFFAOYSA-N
XLogP6.10
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.52
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloroethyl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate
CID 163755542
[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylamino]propyl carbonate
CID 58534203
2-O-(5-methyl-2-propan-2-ylcyclohexyl) 1-O-pentyl oxalate
CID 6421326
2-hydroxyethyl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;2-hydroxypropyl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate
CID 159592840
1-chloroethyl (5-methyl-2-propan-2-ylcyclohexyl) carbonate
CID 77355746
hexyl 2-[methyl-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]propanoate
CID 91693850
heptyl 2-[methyl-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]propanoate
CID 91693851
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanedioate
CID 101364051
[(2S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138993
[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138995
[2-(9-hydroxynonyl)cyclopropyl] (5-methyl-2-propan-2-ylcyclohexyl) carbonate
CID 90706756
1-O-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2,3-dihydroxybutanedioate
CID 11887456

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 9-nitrosononyl carbonate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 9-nitrosononyl carbonate (CID 129206915) is (5-methyl-2-propan-2-ylcyclohexyl) 9-nitrosononyl carbonate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 9-nitrosononyl carbonate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 9-nitrosononyl carbonate is CC1CCC(C(C)C)C(OC(=O)OCCCCCCCCCN=O)C1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 9-nitrosononyl carbonate?
The InChIKey is MOSJPTQFAIJXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NO4/c1-16(2)18-12-11-17(3)15-19(18)25-20(22)24-14-10-8-6-4-5-7-9-13-21-23/h16-19H,4-15H2,1-3H3.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 9-nitrosononyl carbonate?
(5-methyl-2-propan-2-ylcyclohexyl) 9-nitrosononyl carbonate has a molecular weight of 355.52 g/mol, XLogP of 6.10, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) 9-nitrosononyl carbonate is sourced from PubChem (CID 129206915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).