1-(4-tert-butyl-3-nitrophenyl)-3-cyclohexylpropan-2-ol

C19H29NO3 — CID 19966070

IUPAC1-(4-tert-butyl-3-nitrophenyl)-3-cyclohexylpropan-2-ol
SMILESCC(C)(C)c1ccc(CC(O)CC2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H29NO3/c1-19(2,3)17-10-9-15(13-18(17)20(22)23)12-16(21)11-14-7-5-4-6-8-14/h9-10,13-14,16,21H,4-8,11-12H2,1-3H3
InChIKeyQWPBKXHLWZWRNW-UHFFFAOYSA-N
MW319.45 g/mol
LogP4.77
Rot. Bonds5

About 1-(4-tert-butyl-3-nitrophenyl)-3-cyclohexylpropan-2-ol

1-(4-tert-butyl-3-nitrophenyl)-3-cyclohexylpropan-2-ol (PubChem CID 19966070) has the molecular formula C19H29NO3 and a molecular weight of 319.45 g/mol. Its IUPAC name is 1-(4-tert-butyl-3-nitrophenyl)-3-cyclohexylpropan-2-ol.

Molecular Properties

Compound Name1-(4-tert-butyl-3-nitrophenyl)-3-cyclohexylpropan-2-ol
PubChem CID19966070
Molecular FormulaC19H29NO3
Molecular Weight319.45 g/mol
Exact Mass319.21
IUPAC Name1-(4-tert-butyl-3-nitrophenyl)-3-cyclohexylpropan-2-ol
SMILESCC(C)(C)c1ccc(CC(O)CC2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H29NO3/c1-19(2,3)17-10-9-15(13-18(17)20(22)23)12-16(21)11-14-7-5-4-6-8-14/h9-10,13-14,16,21H,4-8,11-12H2,1-3H3
InChIKeyQWPBKXHLWZWRNW-UHFFFAOYSA-N
XLogP4.77
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-(4-tert-butyl-3-nitrophenyl)-3-cyclohexylpropan-2-ol?
The IUPAC name of 1-(4-tert-butyl-3-nitrophenyl)-3-cyclohexylpropan-2-ol (CID 19966070) is 1-(4-tert-butyl-3-nitrophenyl)-3-cyclohexylpropan-2-ol.
What is the SMILES notation for 1-(4-tert-butyl-3-nitrophenyl)-3-cyclohexylpropan-2-ol?
The canonical SMILES for 1-(4-tert-butyl-3-nitrophenyl)-3-cyclohexylpropan-2-ol is CC(C)(C)c1ccc(CC(O)CC2CCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-tert-butyl-3-nitrophenyl)-3-cyclohexylpropan-2-ol?
The InChIKey is QWPBKXHLWZWRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3/c1-19(2,3)17-10-9-15(13-18(17)20(22)23)12-16(21)11-14-7-5-4-6-8-14/h9-10,13-14,16,21H,4-8,11-12H2,1-3H3.
What are the key properties of 1-(4-tert-butyl-3-nitrophenyl)-3-cyclohexylpropan-2-ol?
1-(4-tert-butyl-3-nitrophenyl)-3-cyclohexylpropan-2-ol has a molecular weight of 319.45 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-3-nitrophenyl)-3-cyclohexylpropan-2-ol is sourced from PubChem (CID 19966070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).