5-O-(2-methylpropyl) 1-O-[2-(3-nitrophenyl)ethyl] pentanedioate

C17H23NO6 — CID 91720009

IUPAC5-O-(2-methylpropyl) 1-O-[2-(3-nitrophenyl)ethyl] pentanedioate
SMILESCC(C)COC(=O)CCCC(=O)OCCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H23NO6/c1-13(2)12-24-17(20)8-4-7-16(19)23-10-9-14-5-3-6-15(11-14)18(21)22/h3,5-6,11,13H,4,7-10,12H2,1-2H3
InChIKeyWFCJBMVHHRGJQK-UHFFFAOYSA-N
MW337.37 g/mol
LogP3.05
Rot. Bonds10

About 5-O-(2-methylpropyl) 1-O-[2-(3-nitrophenyl)ethyl] pentanedioate

5-O-(2-methylpropyl) 1-O-[2-(3-nitrophenyl)ethyl] pentanedioate (PubChem CID 91720009) has the molecular formula C17H23NO6 and a molecular weight of 337.37 g/mol. Its IUPAC name is 5-O-(2-methylpropyl) 1-O-[2-(3-nitrophenyl)ethyl] pentanedioate.

Molecular Properties

Compound Name5-O-(2-methylpropyl) 1-O-[2-(3-nitrophenyl)ethyl] pentanedioate
PubChem CID91720009
Molecular FormulaC17H23NO6
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Name5-O-(2-methylpropyl) 1-O-[2-(3-nitrophenyl)ethyl] pentanedioate
SMILESCC(C)COC(=O)CCCC(=O)OCCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H23NO6/c1-13(2)12-24-17(20)8-4-7-16(19)23-10-9-14-5-3-6-15(11-14)18(21)22/h3,5-6,11,13H,4,7-10,12H2,1-2H3
InChIKeyWFCJBMVHHRGJQK-UHFFFAOYSA-N
XLogP3.05
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

10-O-(2-methylpropyl) 1-O-[2-(3-nitrophenyl)ethyl] decanedioate
CID 91720868
5-O-[2-(3-nitrophenyl)ethyl] 1-O-nonyl pentanedioate
CID 91720015
bis[2-(4-nitrophenyl)ethyl] hexanedioate
CID 132820351
benzyl 3-(3-nitrophenyl)propanoate
CID 155323351
O-[2-(3-nitrophenyl)ethyl]hydroxylamine
CID 67062828
4-O-[2-(3-nitrophenyl)ethyl] 1-O-propyl benzene-1,4-dicarboxylate
CID 91720637
(3-nitrophenyl)methyl 4-(4-fluorophenoxy)butanoate
CID 78844077
N-[(2S)-1-aminopropan-2-yl]-3-(3-nitrophenyl)propanamide
CID 120505135
1-nitro-3-(2-phenoxyethyl)benzene
CID 54538108
1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3-nitrobenzene
CID 14316804
5-O-(3-nitrophenyl) 1-O-tridecyl pentanedioate
CID 91707215
1-O-(cyclohexylmethyl) 5-O-[(3-nitrophenyl)methyl] pentanedioate
CID 91707913

Frequently Asked Questions

What is the IUPAC name of 5-O-(2-methylpropyl) 1-O-[2-(3-nitrophenyl)ethyl] pentanedioate?
The IUPAC name of 5-O-(2-methylpropyl) 1-O-[2-(3-nitrophenyl)ethyl] pentanedioate (CID 91720009) is 5-O-(2-methylpropyl) 1-O-[2-(3-nitrophenyl)ethyl] pentanedioate.
What is the SMILES notation for 5-O-(2-methylpropyl) 1-O-[2-(3-nitrophenyl)ethyl] pentanedioate?
The canonical SMILES for 5-O-(2-methylpropyl) 1-O-[2-(3-nitrophenyl)ethyl] pentanedioate is CC(C)COC(=O)CCCC(=O)OCCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-O-(2-methylpropyl) 1-O-[2-(3-nitrophenyl)ethyl] pentanedioate?
The InChIKey is WFCJBMVHHRGJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO6/c1-13(2)12-24-17(20)8-4-7-16(19)23-10-9-14-5-3-6-15(11-14)18(21)22/h3,5-6,11,13H,4,7-10,12H2,1-2H3.
What are the key properties of 5-O-(2-methylpropyl) 1-O-[2-(3-nitrophenyl)ethyl] pentanedioate?
5-O-(2-methylpropyl) 1-O-[2-(3-nitrophenyl)ethyl] pentanedioate has a molecular weight of 337.37 g/mol, XLogP of 3.05, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2-methylpropyl) 1-O-[2-(3-nitrophenyl)ethyl] pentanedioate is sourced from PubChem (CID 91720009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).