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

C22H33NO6 — CID 91720015

IUPAC5-O-[2-(3-nitrophenyl)ethyl] 1-O-nonyl pentanedioate
SMILESCCCCCCCCCOC(=O)CCCC(=O)OCCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H33NO6/c1-2-3-4-5-6-7-8-16-28-21(24)13-10-14-22(25)29-17-15-19-11-9-12-20(18-19)23(26)27/h9,11-12,18H,2-8,10,13-17H2,1H3
InChIKeyKMKHFKNCJCBQCD-UHFFFAOYSA-N
MW407.51 g/mol
LogP5.14
Rot. Bonds16

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

5-O-[2-(3-nitrophenyl)ethyl] 1-O-nonyl pentanedioate (PubChem CID 91720015) has the molecular formula C22H33NO6 and a molecular weight of 407.51 g/mol. Its IUPAC name is 5-O-[2-(3-nitrophenyl)ethyl] 1-O-nonyl pentanedioate.

Molecular Properties

Compound Name5-O-[2-(3-nitrophenyl)ethyl] 1-O-nonyl pentanedioate
PubChem CID91720015
Molecular FormulaC22H33NO6
Molecular Weight407.51 g/mol
Exact Mass407.23
IUPAC Name5-O-[2-(3-nitrophenyl)ethyl] 1-O-nonyl pentanedioate
SMILESCCCCCCCCCOC(=O)CCCC(=O)OCCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H33NO6/c1-2-3-4-5-6-7-8-16-28-21(24)13-10-14-22(25)29-17-15-19-11-9-12-20(18-19)23(26)27/h9,11-12,18H,2-8,10,13-17H2,1H3
InChIKeyKMKHFKNCJCBQCD-UHFFFAOYSA-N
XLogP5.14
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.51
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

5-O-(3-nitrophenyl) 1-O-tridecyl pentanedioate
CID 91707215
5-O-(2-methylpropyl) 1-O-[2-(3-nitrophenyl)ethyl] pentanedioate
CID 91720009
10-O-(2-methylpropyl) 1-O-[2-(3-nitrophenyl)ethyl] decanedioate
CID 91720868
5-O-[2-(3-bromophenyl)ethyl] 1-O-undecyl pentanedioate
CID 91727901
5-O-[2-(3-bromophenyl)ethyl] 1-O-dodecyl pentanedioate
CID 91727902
1-O-decyl 5-O-(2-phenylethyl) pentanedioate
CID 91703319
1-O-nonyl 5-O-(2-phenylethyl) pentanedioate
CID 91703318
4-O-[2-(3-chlorophenyl)ethyl] 1-O-heptyl butanedioate
CID 91716065
4-O-[2-(3-nitrophenyl)ethyl] 1-O-propyl benzene-1,4-dicarboxylate
CID 91720637
5-O-[2-(3-bromophenyl)ethyl] 1-O-butyl pentanedioate
CID 91727895
5-O-[(2-fluoro-5-nitrophenyl)methyl] 1-O-undecyl pentanedioate
CID 91708212
4-O-[2-(2-nitrophenyl)ethyl] 1-O-nonyl butanedioate
CID 91720922

Frequently Asked Questions

What is the IUPAC name of 5-O-[2-(3-nitrophenyl)ethyl] 1-O-nonyl pentanedioate?
The IUPAC name of 5-O-[2-(3-nitrophenyl)ethyl] 1-O-nonyl pentanedioate (CID 91720015) is 5-O-[2-(3-nitrophenyl)ethyl] 1-O-nonyl pentanedioate.
What is the SMILES notation for 5-O-[2-(3-nitrophenyl)ethyl] 1-O-nonyl pentanedioate?
The canonical SMILES for 5-O-[2-(3-nitrophenyl)ethyl] 1-O-nonyl pentanedioate is CCCCCCCCCOC(=O)CCCC(=O)OCCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-O-[2-(3-nitrophenyl)ethyl] 1-O-nonyl pentanedioate?
The InChIKey is KMKHFKNCJCBQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO6/c1-2-3-4-5-6-7-8-16-28-21(24)13-10-14-22(25)29-17-15-19-11-9-12-20(18-19)23(26)27/h9,11-12,18H,2-8,10,13-17H2,1H3.
What are the key properties of 5-O-[2-(3-nitrophenyl)ethyl] 1-O-nonyl pentanedioate?
5-O-[2-(3-nitrophenyl)ethyl] 1-O-nonyl pentanedioate has a molecular weight of 407.51 g/mol, XLogP of 5.14, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[2-(3-nitrophenyl)ethyl] 1-O-nonyl pentanedioate is sourced from PubChem (CID 91720015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).