(4-pentylcyclohexyl) 4-nitrocyclohexane-1-carboxylate

C18H31NO4 — CID 20524844

IUPAC(4-pentylcyclohexyl) 4-nitrocyclohexane-1-carboxylate
SMILESCCCCCC1CCC(OC(=O)C2CCC([N+](=O)[O-])CC2)CC1
InChIInChI=1S/C18H31NO4/c1-2-3-4-5-14-6-12-17(13-7-14)23-18(20)15-8-10-16(11-9-15)19(21)22/h14-17H,2-13H2,1H3
InChIKeyMHNJHNBEQUEQNV-UHFFFAOYSA-N
MW325.45 g/mol
LogP4.50
Rot. Bonds7

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

(4-pentylcyclohexyl) 4-nitrocyclohexane-1-carboxylate (PubChem CID 20524844) has the molecular formula C18H31NO4 and a molecular weight of 325.45 g/mol. Its IUPAC name is (4-pentylcyclohexyl) 4-nitrocyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-pentylcyclohexyl) 4-nitrocyclohexane-1-carboxylate
PubChem CID20524844
Molecular FormulaC18H31NO4
Molecular Weight325.45 g/mol
Exact Mass325.23
IUPAC Name(4-pentylcyclohexyl) 4-nitrocyclohexane-1-carboxylate
SMILESCCCCCC1CCC(OC(=O)C2CCC([N+](=O)[O-])CC2)CC1
InChIInChI=1S/C18H31NO4/c1-2-3-4-5-14-6-12-17(13-7-14)23-18(20)15-8-10-16(11-9-15)19(21)22/h14-17H,2-13H2,1H3
InChIKeyMHNJHNBEQUEQNV-UHFFFAOYSA-N
XLogP4.50
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.50
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-pentylcyclohexyl) 4-nitrocyclohexane-1-carboxylate?
The IUPAC name of (4-pentylcyclohexyl) 4-nitrocyclohexane-1-carboxylate (CID 20524844) is (4-pentylcyclohexyl) 4-nitrocyclohexane-1-carboxylate.
What is the SMILES notation for (4-pentylcyclohexyl) 4-nitrocyclohexane-1-carboxylate?
The canonical SMILES for (4-pentylcyclohexyl) 4-nitrocyclohexane-1-carboxylate is CCCCCC1CCC(OC(=O)C2CCC([N+](=O)[O-])CC2)CC1.
What is the InChIKey of (4-pentylcyclohexyl) 4-nitrocyclohexane-1-carboxylate?
The InChIKey is MHNJHNBEQUEQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO4/c1-2-3-4-5-14-6-12-17(13-7-14)23-18(20)15-8-10-16(11-9-15)19(21)22/h14-17H,2-13H2,1H3.
What are the key properties of (4-pentylcyclohexyl) 4-nitrocyclohexane-1-carboxylate?
(4-pentylcyclohexyl) 4-nitrocyclohexane-1-carboxylate has a molecular weight of 325.45 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pentylcyclohexyl) 4-nitrocyclohexane-1-carboxylate is sourced from PubChem (CID 20524844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).