4-tert-butylcyclohexan-1-ol;4-nitrobenzoic acid

C17H25NO5 — CID 71403785

IUPAC4-tert-butylcyclohexan-1-ol;4-nitrobenzoic acid
SMILESCC(C)(C)C1CCC(O)CC1.O=C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H20O.C7H5NO4/c1-10(2,3)8-4-6-9(11)7-5-8;9-7(10)5-1-3-6(4-2-5)8(11)12/h8-9,11H,4-7H2,1-3H3;1-4H,(H,9,10)
InChIKeyGJIWDZDTJLBZBG-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.88
Rot. Bonds2

About 4-tert-butylcyclohexan-1-ol;4-nitrobenzoic acid

4-tert-butylcyclohexan-1-ol;4-nitrobenzoic acid (PubChem CID 71403785) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is 4-tert-butylcyclohexan-1-ol;4-nitrobenzoic acid.

Molecular Properties

Compound Name4-tert-butylcyclohexan-1-ol;4-nitrobenzoic acid
PubChem CID71403785
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Name4-tert-butylcyclohexan-1-ol;4-nitrobenzoic acid
SMILESCC(C)(C)C1CCC(O)CC1.O=C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H20O.C7H5NO4/c1-10(2,3)8-4-6-9(11)7-5-8;9-7(10)5-1-3-6(4-2-5)8(11)12/h8-9,11H,4-7H2,1-3H3;1-4H,(H,9,10)
InChIKeyGJIWDZDTJLBZBG-UHFFFAOYSA-N
XLogP3.88
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.88
H-Bond Donors ≤ 52
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-tert-butylcyclohexan-1-ol;4-nitrobenzoic acid?
The IUPAC name of 4-tert-butylcyclohexan-1-ol;4-nitrobenzoic acid (CID 71403785) is 4-tert-butylcyclohexan-1-ol;4-nitrobenzoic acid.
What is the SMILES notation for 4-tert-butylcyclohexan-1-ol;4-nitrobenzoic acid?
The canonical SMILES for 4-tert-butylcyclohexan-1-ol;4-nitrobenzoic acid is CC(C)(C)C1CCC(O)CC1.O=C(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-tert-butylcyclohexan-1-ol;4-nitrobenzoic acid?
The InChIKey is GJIWDZDTJLBZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O.C7H5NO4/c1-10(2,3)8-4-6-9(11)7-5-8;9-7(10)5-1-3-6(4-2-5)8(11)12/h8-9,11H,4-7H2,1-3H3;1-4H,(H,9,10).
What are the key properties of 4-tert-butylcyclohexan-1-ol;4-nitrobenzoic acid?
4-tert-butylcyclohexan-1-ol;4-nitrobenzoic acid has a molecular weight of 323.39 g/mol, XLogP of 3.88, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylcyclohexan-1-ol;4-nitrobenzoic acid is sourced from PubChem (CID 71403785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).