(4-nonylcyclohexyl) 4-nitrocyclohexane-1-carboxylate

C22H39NO4 — CID 20524816

IUPAC(4-nonylcyclohexyl) 4-nitrocyclohexane-1-carboxylate
SMILESCCCCCCCCCC1CCC(OC(=O)C2CCC([N+](=O)[O-])CC2)CC1
InChIInChI=1S/C22H39NO4/c1-2-3-4-5-6-7-8-9-18-10-16-21(17-11-18)27-22(24)19-12-14-20(15-13-19)23(25)26/h18-21H,2-17H2,1H3
InChIKeyUJRUTECEOJNEAT-UHFFFAOYSA-N
MW381.56 g/mol
LogP6.06
Rot. Bonds11

About (4-nonylcyclohexyl) 4-nitrocyclohexane-1-carboxylate

(4-nonylcyclohexyl) 4-nitrocyclohexane-1-carboxylate (PubChem CID 20524816) has the molecular formula C22H39NO4 and a molecular weight of 381.56 g/mol. Its IUPAC name is (4-nonylcyclohexyl) 4-nitrocyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-nonylcyclohexyl) 4-nitrocyclohexane-1-carboxylate
PubChem CID20524816
Molecular FormulaC22H39NO4
Molecular Weight381.56 g/mol
Exact Mass381.29
IUPAC Name(4-nonylcyclohexyl) 4-nitrocyclohexane-1-carboxylate
SMILESCCCCCCCCCC1CCC(OC(=O)C2CCC([N+](=O)[O-])CC2)CC1
InChIInChI=1S/C22H39NO4/c1-2-3-4-5-6-7-8-9-18-10-16-21(17-11-18)27-22(24)19-12-14-20(15-13-19)23(25)26/h18-21H,2-17H2,1H3
InChIKeyUJRUTECEOJNEAT-UHFFFAOYSA-N
XLogP6.06
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.56
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-nonylcyclohexyl) 4-nitrocyclohexane-1-carboxylate?
The IUPAC name of (4-nonylcyclohexyl) 4-nitrocyclohexane-1-carboxylate (CID 20524816) is (4-nonylcyclohexyl) 4-nitrocyclohexane-1-carboxylate.
What is the SMILES notation for (4-nonylcyclohexyl) 4-nitrocyclohexane-1-carboxylate?
The canonical SMILES for (4-nonylcyclohexyl) 4-nitrocyclohexane-1-carboxylate is CCCCCCCCCC1CCC(OC(=O)C2CCC([N+](=O)[O-])CC2)CC1.
What is the InChIKey of (4-nonylcyclohexyl) 4-nitrocyclohexane-1-carboxylate?
The InChIKey is UJRUTECEOJNEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO4/c1-2-3-4-5-6-7-8-9-18-10-16-21(17-11-18)27-22(24)19-12-14-20(15-13-19)23(25)26/h18-21H,2-17H2,1H3.
What are the key properties of (4-nonylcyclohexyl) 4-nitrocyclohexane-1-carboxylate?
(4-nonylcyclohexyl) 4-nitrocyclohexane-1-carboxylate has a molecular weight of 381.56 g/mol, XLogP of 6.06, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nonylcyclohexyl) 4-nitrocyclohexane-1-carboxylate is sourced from PubChem (CID 20524816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).