6,6-dimethyl-1-phenylheptan-2-one;ethyl nitrate

C17H27NO4 — CID 161396736

IUPAC6,6-dimethyl-1-phenylheptan-2-one;ethyl nitrate
SMILESCC(C)(C)CCCC(=O)Cc1ccccc1.CCO[N+](=O)[O-]
InChIInChI=1S/C15H22O.C2H5NO3/c1-15(2,3)11-7-10-14(16)12-13-8-5-4-6-9-13;1-2-6-3(4)5/h4-6,8-9H,7,10-12H2,1-3H3;2H2,1H3
InChIKeyVTRVOARDFDIUST-UHFFFAOYSA-N
MW309.41 g/mol
LogP4.23
Rot. Bonds7

About 6,6-dimethyl-1-phenylheptan-2-one;ethyl nitrate

6,6-dimethyl-1-phenylheptan-2-one;ethyl nitrate (PubChem CID 161396736) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is 6,6-dimethyl-1-phenylheptan-2-one;ethyl nitrate.

Molecular Properties

Compound Name6,6-dimethyl-1-phenylheptan-2-one;ethyl nitrate
PubChem CID161396736
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Name6,6-dimethyl-1-phenylheptan-2-one;ethyl nitrate
SMILESCC(C)(C)CCCC(=O)Cc1ccccc1.CCO[N+](=O)[O-]
InChIInChI=1S/C15H22O.C2H5NO3/c1-15(2,3)11-7-10-14(16)12-13-8-5-4-6-9-13;1-2-6-3(4)5/h4-6,8-9H,7,10-12H2,1-3H3;2H2,1H3
InChIKeyVTRVOARDFDIUST-UHFFFAOYSA-N
XLogP4.23
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 54.23
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 6,6-dimethyl-1-phenylheptan-2-one;ethyl nitrate?
The IUPAC name of 6,6-dimethyl-1-phenylheptan-2-one;ethyl nitrate (CID 161396736) is 6,6-dimethyl-1-phenylheptan-2-one;ethyl nitrate.
What is the SMILES notation for 6,6-dimethyl-1-phenylheptan-2-one;ethyl nitrate?
The canonical SMILES for 6,6-dimethyl-1-phenylheptan-2-one;ethyl nitrate is CC(C)(C)CCCC(=O)Cc1ccccc1.CCO[N+](=O)[O-].
What is the InChIKey of 6,6-dimethyl-1-phenylheptan-2-one;ethyl nitrate?
The InChIKey is VTRVOARDFDIUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O.C2H5NO3/c1-15(2,3)11-7-10-14(16)12-13-8-5-4-6-9-13;1-2-6-3(4)5/h4-6,8-9H,7,10-12H2,1-3H3;2H2,1H3.
What are the key properties of 6,6-dimethyl-1-phenylheptan-2-one;ethyl nitrate?
6,6-dimethyl-1-phenylheptan-2-one;ethyl nitrate has a molecular weight of 309.41 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-1-phenylheptan-2-one;ethyl nitrate is sourced from PubChem (CID 161396736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).