1-(4-tert-butyl-3-nitrophenyl)-6-cyclohexylhexan-2-one

C22H33NO3 — CID 19966280

IUPAC1-(4-tert-butyl-3-nitrophenyl)-6-cyclohexylhexan-2-one
SMILESCC(C)(C)c1ccc(CC(=O)CCCCC2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H33NO3/c1-22(2,3)20-14-13-18(16-21(20)23(25)26)15-19(24)12-8-7-11-17-9-5-4-6-10-17/h13-14,16-17H,4-12,15H2,1-3H3
InChIKeyMVFKWBKSJUYTFJ-UHFFFAOYSA-N
MW359.51 g/mol
LogP6.14
Rot. Bonds8

About 1-(4-tert-butyl-3-nitrophenyl)-6-cyclohexylhexan-2-one

1-(4-tert-butyl-3-nitrophenyl)-6-cyclohexylhexan-2-one (PubChem CID 19966280) has the molecular formula C22H33NO3 and a molecular weight of 359.51 g/mol. Its IUPAC name is 1-(4-tert-butyl-3-nitrophenyl)-6-cyclohexylhexan-2-one.

Molecular Properties

Compound Name1-(4-tert-butyl-3-nitrophenyl)-6-cyclohexylhexan-2-one
PubChem CID19966280
Molecular FormulaC22H33NO3
Molecular Weight359.51 g/mol
Exact Mass359.25
IUPAC Name1-(4-tert-butyl-3-nitrophenyl)-6-cyclohexylhexan-2-one
SMILESCC(C)(C)c1ccc(CC(=O)CCCCC2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H33NO3/c1-22(2,3)20-14-13-18(16-21(20)23(25)26)15-19(24)12-8-7-11-17-9-5-4-6-10-17/h13-14,16-17H,4-12,15H2,1-3H3
InChIKeyMVFKWBKSJUYTFJ-UHFFFAOYSA-N
XLogP6.14
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.51
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-(4-tert-butyl-3-nitrophenyl)-6-cyclohexylhexan-2-one?
The IUPAC name of 1-(4-tert-butyl-3-nitrophenyl)-6-cyclohexylhexan-2-one (CID 19966280) is 1-(4-tert-butyl-3-nitrophenyl)-6-cyclohexylhexan-2-one.
What is the SMILES notation for 1-(4-tert-butyl-3-nitrophenyl)-6-cyclohexylhexan-2-one?
The canonical SMILES for 1-(4-tert-butyl-3-nitrophenyl)-6-cyclohexylhexan-2-one is CC(C)(C)c1ccc(CC(=O)CCCCC2CCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-tert-butyl-3-nitrophenyl)-6-cyclohexylhexan-2-one?
The InChIKey is MVFKWBKSJUYTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO3/c1-22(2,3)20-14-13-18(16-21(20)23(25)26)15-19(24)12-8-7-11-17-9-5-4-6-10-17/h13-14,16-17H,4-12,15H2,1-3H3.
What are the key properties of 1-(4-tert-butyl-3-nitrophenyl)-6-cyclohexylhexan-2-one?
1-(4-tert-butyl-3-nitrophenyl)-6-cyclohexylhexan-2-one has a molecular weight of 359.51 g/mol, XLogP of 6.14, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-3-nitrophenyl)-6-cyclohexylhexan-2-one is sourced from PubChem (CID 19966280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).