(3S,5R,7E)-3-ethyl-4,5-dimethyl-7-[(2-methylpropan-2-yl)oxyimino]heptan-2-one

C15H29NO2 — CID 90350763

IUPAC(3S,5R,7E)-3-ethyl-4,5-dimethyl-7-[(2-methylpropan-2-yl)oxyimino]heptan-2-one
SMILESCCC(C(C)=O)C(C)[C@H](C)C/C=N/OC(C)(C)C
InChIInChI=1S/C15H29NO2/c1-8-14(13(4)17)12(3)11(2)9-10-16-18-15(5,6)7/h10-12,14H,8-9H2,1-7H3/b16-10+/t11-,12?,14?/m1/s1
InChIKeyOXFLKEXXLKDCDP-YEEYHZFYSA-N
MW255.40 g/mol
LogP4.06
Rot. Bonds7

About (3S,5R,7E)-3-ethyl-4,5-dimethyl-7-[(2-methylpropan-2-yl)oxyimino]heptan-2-one

(3S,5R,7E)-3-ethyl-4,5-dimethyl-7-[(2-methylpropan-2-yl)oxyimino]heptan-2-one (PubChem CID 90350763) has the molecular formula C15H29NO2 and a molecular weight of 255.40 g/mol. Its IUPAC name is (3S,5R,7E)-3-ethyl-4,5-dimethyl-7-[(2-methylpropan-2-yl)oxyimino]heptan-2-one.

Molecular Properties

Compound Name(3S,5R,7E)-3-ethyl-4,5-dimethyl-7-[(2-methylpropan-2-yl)oxyimino]heptan-2-one
PubChem CID90350763
Molecular FormulaC15H29NO2
Molecular Weight255.40 g/mol
Exact Mass255.22
IUPAC Name(3S,5R,7E)-3-ethyl-4,5-dimethyl-7-[(2-methylpropan-2-yl)oxyimino]heptan-2-one
SMILESCCC(C(C)=O)C(C)[C@H](C)C/C=N/OC(C)(C)C
InChIInChI=1S/C15H29NO2/c1-8-14(13(4)17)12(3)11(2)9-10-16-18-15(5,6)7/h10-12,14H,8-9H2,1-7H3/b16-10+/t11-,12?,14?/m1/s1
InChIKeyOXFLKEXXLKDCDP-YEEYHZFYSA-N
XLogP4.06
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.40
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 (3S,5R,7E)-3-ethyl-4,5-dimethyl-7-[(2-methylpropan-2-yl)oxyimino]heptan-2-one?
The IUPAC name of (3S,5R,7E)-3-ethyl-4,5-dimethyl-7-[(2-methylpropan-2-yl)oxyimino]heptan-2-one (CID 90350763) is (3S,5R,7E)-3-ethyl-4,5-dimethyl-7-[(2-methylpropan-2-yl)oxyimino]heptan-2-one.
What is the SMILES notation for (3S,5R,7E)-3-ethyl-4,5-dimethyl-7-[(2-methylpropan-2-yl)oxyimino]heptan-2-one?
The canonical SMILES for (3S,5R,7E)-3-ethyl-4,5-dimethyl-7-[(2-methylpropan-2-yl)oxyimino]heptan-2-one is CCC(C(C)=O)C(C)[C@H](C)C/C=N/OC(C)(C)C.
What is the InChIKey of (3S,5R,7E)-3-ethyl-4,5-dimethyl-7-[(2-methylpropan-2-yl)oxyimino]heptan-2-one?
The InChIKey is OXFLKEXXLKDCDP-YEEYHZFYSA-N. The full InChI is InChI=1S/C15H29NO2/c1-8-14(13(4)17)12(3)11(2)9-10-16-18-15(5,6)7/h10-12,14H,8-9H2,1-7H3/b16-10+/t11-,12?,14?/m1/s1.
What are the key properties of (3S,5R,7E)-3-ethyl-4,5-dimethyl-7-[(2-methylpropan-2-yl)oxyimino]heptan-2-one?
(3S,5R,7E)-3-ethyl-4,5-dimethyl-7-[(2-methylpropan-2-yl)oxyimino]heptan-2-one has a molecular weight of 255.40 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,7E)-3-ethyl-4,5-dimethyl-7-[(2-methylpropan-2-yl)oxyimino]heptan-2-one is sourced from PubChem (CID 90350763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).