propan-2-yl 2-hydroxyimino-6-(4-nitrophenoxy)hexanoate

C15H20N2O6 — CID 73432785

IUPACpropan-2-yl 2-hydroxyimino-6-(4-nitrophenoxy)hexanoate
SMILESCC(C)OC(=O)C(CCCCOc1ccc([N+](=O)[O-])cc1)=NO
InChIInChI=1S/C15H20N2O6/c1-11(2)23-15(18)14(16-19)5-3-4-10-22-13-8-6-12(7-9-13)17(20)21/h6-9,11,19H,3-5,10H2,1-2H3
InChIKeyLTAKPIYAUVVRMN-UHFFFAOYSA-N
MW324.33 g/mol
LogP2.93
Rot. Bonds9

About propan-2-yl 2-hydroxyimino-6-(4-nitrophenoxy)hexanoate

propan-2-yl 2-hydroxyimino-6-(4-nitrophenoxy)hexanoate (PubChem CID 73432785) has the molecular formula C15H20N2O6 and a molecular weight of 324.33 g/mol. Its IUPAC name is propan-2-yl 2-hydroxyimino-6-(4-nitrophenoxy)hexanoate.

Molecular Properties

Compound Namepropan-2-yl 2-hydroxyimino-6-(4-nitrophenoxy)hexanoate
PubChem CID73432785
Molecular FormulaC15H20N2O6
Molecular Weight324.33 g/mol
Exact Mass324.13
IUPAC Namepropan-2-yl 2-hydroxyimino-6-(4-nitrophenoxy)hexanoate
SMILESCC(C)OC(=O)C(CCCCOc1ccc([N+](=O)[O-])cc1)=NO
InChIInChI=1S/C15H20N2O6/c1-11(2)23-15(18)14(16-19)5-3-4-10-22-13-8-6-12(7-9-13)17(20)21/h6-9,11,19H,3-5,10H2,1-2H3
InChIKeyLTAKPIYAUVVRMN-UHFFFAOYSA-N
XLogP2.93
TPSA111.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl (2E)-2-hydroxyimino-6-(4-nitrophenoxy)hexanoate
CID 18370882
propan-2-yl 6-(4-nitrophenoxy)-2-oxohexanoate
CID 18370961
methyl 10-(4-nitrophenoxy)decanoate
CID 100972359
3-(4-nitrophenoxy)propanoate
CID 6993075
1-nitro-4-octadecoxybenzene
CID 4258205
(4-nitrophenyl) 4-(4-nitrophenoxy)butanoate
CID 14661644
1-nitro-4-(5-propan-2-ylsulfanylpentoxy)benzene
CID 2232581
(4-nitrophenyl)-[4-[8-[4-[(4-nitrophenyl)diazenyl]phenoxy]octoxy]phenyl]diazene
CID 102425996
8-(4-nitrophenoxy)octyl methanesulfonate
CID 177068019
1-(4-bromobutoxy)-4-nitrobenzene
CID 2063669
ethane;ethyl 4-(4-nitrophenoxy)butanoate
CID 144742944
2,2-dimethyl-6-(4-nitrophenoxy)hexanoic acid
CID 106714337

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-hydroxyimino-6-(4-nitrophenoxy)hexanoate?
The IUPAC name of propan-2-yl 2-hydroxyimino-6-(4-nitrophenoxy)hexanoate (CID 73432785) is propan-2-yl 2-hydroxyimino-6-(4-nitrophenoxy)hexanoate.
What is the SMILES notation for propan-2-yl 2-hydroxyimino-6-(4-nitrophenoxy)hexanoate?
The canonical SMILES for propan-2-yl 2-hydroxyimino-6-(4-nitrophenoxy)hexanoate is CC(C)OC(=O)C(CCCCOc1ccc([N+](=O)[O-])cc1)=NO.
What is the InChIKey of propan-2-yl 2-hydroxyimino-6-(4-nitrophenoxy)hexanoate?
The InChIKey is LTAKPIYAUVVRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O6/c1-11(2)23-15(18)14(16-19)5-3-4-10-22-13-8-6-12(7-9-13)17(20)21/h6-9,11,19H,3-5,10H2,1-2H3.
What are the key properties of propan-2-yl 2-hydroxyimino-6-(4-nitrophenoxy)hexanoate?
propan-2-yl 2-hydroxyimino-6-(4-nitrophenoxy)hexanoate has a molecular weight of 324.33 g/mol, XLogP of 2.93, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-hydroxyimino-6-(4-nitrophenoxy)hexanoate is sourced from PubChem (CID 73432785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).