tert-butyl 2-nitro-4-oxopentadecanoate

C19H35NO5 — CID 152560182

IUPACtert-butyl 2-nitro-4-oxopentadecanoate
SMILESCCCCCCCCCCCC(=O)CC(C(=O)OC(C)(C)C)[N+](=O)[O-]
InChIInChI=1S/C19H35NO5/c1-5-6-7-8-9-10-11-12-13-14-16(21)15-17(20(23)24)18(22)25-19(2,3)4/h17H,5-15H2,1-4H3
InChIKeyYPHZHQLROHXLMJ-UHFFFAOYSA-N
MW357.49 g/mol
LogP4.85
Rot. Bonds14

About tert-butyl 2-nitro-4-oxopentadecanoate

tert-butyl 2-nitro-4-oxopentadecanoate (PubChem CID 152560182) has the molecular formula C19H35NO5 and a molecular weight of 357.49 g/mol. Its IUPAC name is tert-butyl 2-nitro-4-oxopentadecanoate.

Molecular Properties

Compound Nametert-butyl 2-nitro-4-oxopentadecanoate
PubChem CID152560182
Molecular FormulaC19H35NO5
Molecular Weight357.49 g/mol
Exact Mass357.25
IUPAC Nametert-butyl 2-nitro-4-oxopentadecanoate
SMILESCCCCCCCCCCCC(=O)CC(C(=O)OC(C)(C)C)[N+](=O)[O-]
InChIInChI=1S/C19H35NO5/c1-5-6-7-8-9-10-11-12-13-14-16(21)15-17(20(23)24)18(22)25-19(2,3)4/h17H,5-15H2,1-4H3
InChIKeyYPHZHQLROHXLMJ-UHFFFAOYSA-N
XLogP4.85
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(4R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohenicosanoic acid
CID 158555441
tert-butyl (2R)-2-(nonanoylamino)propanoate
CID 81004296
tert-butyl 6-oxotetradecanoate
CID 134901927
tert-butyl 2-diethoxyphosphoryl-4-oxo-4-(2-oxodecylamino)butanoate
CID 156545814
ditert-butyl 2,3-di(octadecanoyloxy)butanedioate
CID 134237477
ditert-butyl (2R,3R)-2,3-di(octadecanoyloxy)butanedioate
CID 134237478
tert-butyl (20R)-20-acetyl-18-oxopentacosanoate
CID 158151714
tert-butyl octacosanoate
CID 174872722
tert-butyl 2-butyloctanoate
CID 141041345
tert-butyl decanoate;hydrochloride
CID 172828660
tert-butyl decanoate;hydrobromide
CID 172791977
butane;tert-butyl nonanoate
CID 175191905

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-nitro-4-oxopentadecanoate?
The IUPAC name of tert-butyl 2-nitro-4-oxopentadecanoate (CID 152560182) is tert-butyl 2-nitro-4-oxopentadecanoate.
What is the SMILES notation for tert-butyl 2-nitro-4-oxopentadecanoate?
The canonical SMILES for tert-butyl 2-nitro-4-oxopentadecanoate is CCCCCCCCCCCC(=O)CC(C(=O)OC(C)(C)C)[N+](=O)[O-].
What is the InChIKey of tert-butyl 2-nitro-4-oxopentadecanoate?
The InChIKey is YPHZHQLROHXLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NO5/c1-5-6-7-8-9-10-11-12-13-14-16(21)15-17(20(23)24)18(22)25-19(2,3)4/h17H,5-15H2,1-4H3.
What are the key properties of tert-butyl 2-nitro-4-oxopentadecanoate?
tert-butyl 2-nitro-4-oxopentadecanoate has a molecular weight of 357.49 g/mol, XLogP of 4.85, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-nitro-4-oxopentadecanoate is sourced from PubChem (CID 152560182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).