2-nitro-2-(3-oxobutan-2-yl)cyclododecan-1-one

C16H27NO4 — CID 141153284

IUPAC2-nitro-2-(3-oxobutan-2-yl)cyclododecan-1-one
SMILESCC(=O)C(C)C1([N+](=O)[O-])CCCCCCCCCCC1=O
InChIInChI=1S/C16H27NO4/c1-13(14(2)18)16(17(20)21)12-10-8-6-4-3-5-7-9-11-15(16)19/h13H,3-12H2,1-2H3
InChIKeyCGKYEISFSPAPMU-UHFFFAOYSA-N
MW297.39 g/mol
LogP3.71
Rot. Bonds3

About 2-nitro-2-(3-oxobutan-2-yl)cyclododecan-1-one

2-nitro-2-(3-oxobutan-2-yl)cyclododecan-1-one (PubChem CID 141153284) has the molecular formula C16H27NO4 and a molecular weight of 297.39 g/mol. Its IUPAC name is 2-nitro-2-(3-oxobutan-2-yl)cyclododecan-1-one.

Molecular Properties

Compound Name2-nitro-2-(3-oxobutan-2-yl)cyclododecan-1-one
PubChem CID141153284
Molecular FormulaC16H27NO4
Molecular Weight297.39 g/mol
Exact Mass297.19
IUPAC Name2-nitro-2-(3-oxobutan-2-yl)cyclododecan-1-one
SMILESCC(=O)C(C)C1([N+](=O)[O-])CCCCCCCCCCC1=O
InChIInChI=1S/C16H27NO4/c1-13(14(2)18)16(17(20)21)12-10-8-6-4-3-5-7-9-11-15(16)19/h13H,3-12H2,1-2H3
InChIKeyCGKYEISFSPAPMU-UHFFFAOYSA-N
XLogP3.71
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-nitro-2-(3-oxobutan-2-yl)cyclododecan-1-one?
The IUPAC name of 2-nitro-2-(3-oxobutan-2-yl)cyclododecan-1-one (CID 141153284) is 2-nitro-2-(3-oxobutan-2-yl)cyclododecan-1-one.
What is the SMILES notation for 2-nitro-2-(3-oxobutan-2-yl)cyclododecan-1-one?
The canonical SMILES for 2-nitro-2-(3-oxobutan-2-yl)cyclododecan-1-one is CC(=O)C(C)C1([N+](=O)[O-])CCCCCCCCCCC1=O.
What is the InChIKey of 2-nitro-2-(3-oxobutan-2-yl)cyclododecan-1-one?
The InChIKey is CGKYEISFSPAPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4/c1-13(14(2)18)16(17(20)21)12-10-8-6-4-3-5-7-9-11-15(16)19/h13H,3-12H2,1-2H3.
What are the key properties of 2-nitro-2-(3-oxobutan-2-yl)cyclododecan-1-one?
2-nitro-2-(3-oxobutan-2-yl)cyclododecan-1-one has a molecular weight of 297.39 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-2-(3-oxobutan-2-yl)cyclododecan-1-one is sourced from PubChem (CID 141153284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).