propan-2-yl 6-(4-nitrophenoxy)-2-oxohexanoate

C15H19NO6 — CID 18370961

IUPACpropan-2-yl 6-(4-nitrophenoxy)-2-oxohexanoate
SMILESCC(C)OC(=O)C(=O)CCCCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H19NO6/c1-11(2)22-15(18)14(17)5-3-4-10-21-13-8-6-12(7-9-13)16(19)20/h6-9,11H,3-5,10H2,1-2H3
InChIKeyOJNFGZPPKLYRRH-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.66
Rot. Bonds9

About propan-2-yl 6-(4-nitrophenoxy)-2-oxohexanoate

propan-2-yl 6-(4-nitrophenoxy)-2-oxohexanoate (PubChem CID 18370961) has the molecular formula C15H19NO6 and a molecular weight of 309.32 g/mol. Its IUPAC name is propan-2-yl 6-(4-nitrophenoxy)-2-oxohexanoate.

Molecular Properties

Compound Namepropan-2-yl 6-(4-nitrophenoxy)-2-oxohexanoate
PubChem CID18370961
Molecular FormulaC15H19NO6
Molecular Weight309.32 g/mol
Exact Mass309.12
IUPAC Namepropan-2-yl 6-(4-nitrophenoxy)-2-oxohexanoate
SMILESCC(C)OC(=O)C(=O)CCCCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H19NO6/c1-11(2)22-15(18)14(17)5-3-4-10-21-13-8-6-12(7-9-13)16(19)20/h6-9,11H,3-5,10H2,1-2H3
InChIKeyOJNFGZPPKLYRRH-UHFFFAOYSA-N
XLogP2.66
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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

propan-2-yl 2-hydroxyimino-6-(4-nitrophenoxy)hexanoate
CID 73432785
propan-2-yl (2E)-2-hydroxyimino-6-(4-nitrophenoxy)hexanoate
CID 18370882
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
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
1-nitro-4-(4-pentoxyphenyl)benzene
CID 4261688
acetyl 3-(4-nitrophenoxy)propanoate
CID 174384250

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-(4-nitrophenoxy)-2-oxohexanoate?
The IUPAC name of propan-2-yl 6-(4-nitrophenoxy)-2-oxohexanoate (CID 18370961) is propan-2-yl 6-(4-nitrophenoxy)-2-oxohexanoate.
What is the SMILES notation for propan-2-yl 6-(4-nitrophenoxy)-2-oxohexanoate?
The canonical SMILES for propan-2-yl 6-(4-nitrophenoxy)-2-oxohexanoate is CC(C)OC(=O)C(=O)CCCCOc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of propan-2-yl 6-(4-nitrophenoxy)-2-oxohexanoate?
The InChIKey is OJNFGZPPKLYRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO6/c1-11(2)22-15(18)14(17)5-3-4-10-21-13-8-6-12(7-9-13)16(19)20/h6-9,11H,3-5,10H2,1-2H3.
What are the key properties of propan-2-yl 6-(4-nitrophenoxy)-2-oxohexanoate?
propan-2-yl 6-(4-nitrophenoxy)-2-oxohexanoate has a molecular weight of 309.32 g/mol, XLogP of 2.66, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-(4-nitrophenoxy)-2-oxohexanoate is sourced from PubChem (CID 18370961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).