1-(5-tert-butyl-2-hydroxy-3-nitrophenyl)heptan-1-one

C17H25NO4 — CID 70555715

IUPAC1-(5-tert-butyl-2-hydroxy-3-nitrophenyl)heptan-1-one
SMILESCCCCCCC(=O)c1cc(C(C)(C)C)cc([N+](=O)[O-])c1O
InChIInChI=1S/C17H25NO4/c1-5-6-7-8-9-15(19)13-10-12(17(2,3)4)11-14(16(13)20)18(21)22/h10-11,20H,5-9H2,1-4H3
InChIKeyULWGEIVFIDURRX-UHFFFAOYSA-N
MW307.39 g/mol
LogP4.75
Rot. Bonds7

About 1-(5-tert-butyl-2-hydroxy-3-nitrophenyl)heptan-1-one

1-(5-tert-butyl-2-hydroxy-3-nitrophenyl)heptan-1-one (PubChem CID 70555715) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 1-(5-tert-butyl-2-hydroxy-3-nitrophenyl)heptan-1-one.

Molecular Properties

Compound Name1-(5-tert-butyl-2-hydroxy-3-nitrophenyl)heptan-1-one
PubChem CID70555715
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name1-(5-tert-butyl-2-hydroxy-3-nitrophenyl)heptan-1-one
SMILESCCCCCCC(=O)c1cc(C(C)(C)C)cc([N+](=O)[O-])c1O
InChIInChI=1S/C17H25NO4/c1-5-6-7-8-9-15(19)13-10-12(17(2,3)4)11-14(16(13)20)18(21)22/h10-11,20H,5-9H2,1-4H3
InChIKeyULWGEIVFIDURRX-UHFFFAOYSA-N
XLogP4.75
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 54.75
H-Bond Donors ≤ 51
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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Related Compounds

1-[5-tert-butyl-3-[[5-tert-butyl-3-[(5-tert-butyl-3-hexanoyl-2-hydroxyphenyl)methyl]-2-hydroxyphenyl]methyl]-2-hydroxyphenyl]hexan-1-one
CID 23530127
1-(5-tert-butyl-2-hydroxyphenyl)dodecan-1-one
CID 5212255
1-(4-methyl-3-nitrophenyl)dodecan-1-one
CID 45357994
2-hydroxy-3,5-dinitro-N-octadecylbenzamide
CID 3809844
4-tert-butyl-2-chloro-6-nitrophenol
CID 26749
2-bromo-4-tert-butyl-6-nitrophenol acetate
CID 170453400
1-(5-dodecanoyl-2,4-dihydroxyphenyl)dodecan-1-one
CID 44588789
1-(3,5-dichloro-2-hydroxyphenyl)octan-1-one
CID 21284637
tetrabutylazanium;2,4,6-trinitrophenol
CID 88714512
1-(2-hydroxy-3-octanoylphenyl)octan-1-one
CID 23530125
1-(2,3,4-trihydroxy-5-propan-2-ylphenyl)undecan-1-one
CID 58626423
1-(4-tert-butylphenyl)dodecan-1-one
CID 146005513

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-2-hydroxy-3-nitrophenyl)heptan-1-one?
The IUPAC name of 1-(5-tert-butyl-2-hydroxy-3-nitrophenyl)heptan-1-one (CID 70555715) is 1-(5-tert-butyl-2-hydroxy-3-nitrophenyl)heptan-1-one.
What is the SMILES notation for 1-(5-tert-butyl-2-hydroxy-3-nitrophenyl)heptan-1-one?
The canonical SMILES for 1-(5-tert-butyl-2-hydroxy-3-nitrophenyl)heptan-1-one is CCCCCCC(=O)c1cc(C(C)(C)C)cc([N+](=O)[O-])c1O.
What is the InChIKey of 1-(5-tert-butyl-2-hydroxy-3-nitrophenyl)heptan-1-one?
The InChIKey is ULWGEIVFIDURRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-5-6-7-8-9-15(19)13-10-12(17(2,3)4)11-14(16(13)20)18(21)22/h10-11,20H,5-9H2,1-4H3.
What are the key properties of 1-(5-tert-butyl-2-hydroxy-3-nitrophenyl)heptan-1-one?
1-(5-tert-butyl-2-hydroxy-3-nitrophenyl)heptan-1-one has a molecular weight of 307.39 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-2-hydroxy-3-nitrophenyl)heptan-1-one is sourced from PubChem (CID 70555715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).