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

C20H31NO3 — CID 19966030

IUPAC4-(4-tert-butyl-3-nitrophenyl)-1-cyclohexylbutan-2-ol
SMILESCC(C)(C)c1ccc(CCC(O)CC2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H31NO3/c1-20(2,3)18-12-10-16(14-19(18)21(23)24)9-11-17(22)13-15-7-5-4-6-8-15/h10,12,14-15,17,22H,4-9,11,13H2,1-3H3
InChIKeyOHDYLVHRNZRFNN-UHFFFAOYSA-N
MW333.47 g/mol
LogP5.16
Rot. Bonds6

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

4-(4-tert-butyl-3-nitrophenyl)-1-cyclohexylbutan-2-ol (PubChem CID 19966030) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is 4-(4-tert-butyl-3-nitrophenyl)-1-cyclohexylbutan-2-ol.

Molecular Properties

Compound Name4-(4-tert-butyl-3-nitrophenyl)-1-cyclohexylbutan-2-ol
PubChem CID19966030
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Name4-(4-tert-butyl-3-nitrophenyl)-1-cyclohexylbutan-2-ol
SMILESCC(C)(C)c1ccc(CCC(O)CC2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H31NO3/c1-20(2,3)18-12-10-16(14-19(18)21(23)24)9-11-17(22)13-15-7-5-4-6-8-15/h10,12,14-15,17,22H,4-9,11,13H2,1-3H3
InChIKeyOHDYLVHRNZRFNN-UHFFFAOYSA-N
XLogP5.16
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.47
LogP ≤ 55.16
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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Related Compounds

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(8R,9S,13S,14S,17S)-13-methyl-1-nitro-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 10804259
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CID 63365262
3-(4-Methyl-3-nitrophenyl)adamantan-1-ol
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[2-(4-Tert-butylphenyl)-5-nitrophenyl]methanol
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alpha-Methyl-2-nitrobenzeneethanol
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CID 15667951

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butyl-3-nitrophenyl)-1-cyclohexylbutan-2-ol?
The IUPAC name of 4-(4-tert-butyl-3-nitrophenyl)-1-cyclohexylbutan-2-ol (CID 19966030) is 4-(4-tert-butyl-3-nitrophenyl)-1-cyclohexylbutan-2-ol.
What is the SMILES notation for 4-(4-tert-butyl-3-nitrophenyl)-1-cyclohexylbutan-2-ol?
The canonical SMILES for 4-(4-tert-butyl-3-nitrophenyl)-1-cyclohexylbutan-2-ol is CC(C)(C)c1ccc(CCC(O)CC2CCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-tert-butyl-3-nitrophenyl)-1-cyclohexylbutan-2-ol?
The InChIKey is OHDYLVHRNZRFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3/c1-20(2,3)18-12-10-16(14-19(18)21(23)24)9-11-17(22)13-15-7-5-4-6-8-15/h10,12,14-15,17,22H,4-9,11,13H2,1-3H3.
What are the key properties of 4-(4-tert-butyl-3-nitrophenyl)-1-cyclohexylbutan-2-ol?
4-(4-tert-butyl-3-nitrophenyl)-1-cyclohexylbutan-2-ol has a molecular weight of 333.47 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butyl-3-nitrophenyl)-1-cyclohexylbutan-2-ol is sourced from PubChem (CID 19966030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).