(4-propylcyclohexyl) 4-nitrocyclohexane-1-carboxylate

C16H27NO4 — CID 20524854

IUPAC(4-propylcyclohexyl) 4-nitrocyclohexane-1-carboxylate
SMILESCCCC1CCC(OC(=O)C2CCC([N+](=O)[O-])CC2)CC1
InChIInChI=1S/C16H27NO4/c1-2-3-12-4-10-15(11-5-12)21-16(18)13-6-8-14(9-7-13)17(19)20/h12-15H,2-11H2,1H3
InChIKeyMHGDPUOHWLKEQO-UHFFFAOYSA-N
MW297.39 g/mol
LogP3.72
Rot. Bonds5

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

(4-propylcyclohexyl) 4-nitrocyclohexane-1-carboxylate (PubChem CID 20524854) has the molecular formula C16H27NO4 and a molecular weight of 297.39 g/mol. Its IUPAC name is (4-propylcyclohexyl) 4-nitrocyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-propylcyclohexyl) 4-nitrocyclohexane-1-carboxylate
PubChem CID20524854
Molecular FormulaC16H27NO4
Molecular Weight297.39 g/mol
Exact Mass297.19
IUPAC Name(4-propylcyclohexyl) 4-nitrocyclohexane-1-carboxylate
SMILESCCCC1CCC(OC(=O)C2CCC([N+](=O)[O-])CC2)CC1
InChIInChI=1S/C16H27NO4/c1-2-3-12-4-10-15(11-5-12)21-16(18)13-6-8-14(9-7-13)17(19)20/h12-15H,2-11H2,1H3
InChIKeyMHGDPUOHWLKEQO-UHFFFAOYSA-N
XLogP3.72
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-propylcyclohexyl) 4-nitrocyclohexane-1-carboxylate?
The IUPAC name of (4-propylcyclohexyl) 4-nitrocyclohexane-1-carboxylate (CID 20524854) is (4-propylcyclohexyl) 4-nitrocyclohexane-1-carboxylate.
What is the SMILES notation for (4-propylcyclohexyl) 4-nitrocyclohexane-1-carboxylate?
The canonical SMILES for (4-propylcyclohexyl) 4-nitrocyclohexane-1-carboxylate is CCCC1CCC(OC(=O)C2CCC([N+](=O)[O-])CC2)CC1.
What is the InChIKey of (4-propylcyclohexyl) 4-nitrocyclohexane-1-carboxylate?
The InChIKey is MHGDPUOHWLKEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4/c1-2-3-12-4-10-15(11-5-12)21-16(18)13-6-8-14(9-7-13)17(19)20/h12-15H,2-11H2,1H3.
What are the key properties of (4-propylcyclohexyl) 4-nitrocyclohexane-1-carboxylate?
(4-propylcyclohexyl) 4-nitrocyclohexane-1-carboxylate has a molecular weight of 297.39 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propylcyclohexyl) 4-nitrocyclohexane-1-carboxylate is sourced from PubChem (CID 20524854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).