10-O-(2-methylpropyl) 1-O-[2-(3-nitrophenyl)ethyl] decanedioate

C22H33NO6 — CID 91720868

IUPAC10-O-(2-methylpropyl) 1-O-[2-(3-nitrophenyl)ethyl] decanedioate
SMILESCC(C)COC(=O)CCCCCCCCC(=O)OCCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H33NO6/c1-18(2)17-29-22(25)13-8-6-4-3-5-7-12-21(24)28-15-14-19-10-9-11-20(16-19)23(26)27/h9-11,16,18H,3-8,12-15,17H2,1-2H3
InChIKeyOQZVSEPQJUXTDA-UHFFFAOYSA-N
MW407.51 g/mol
LogP5.00
Rot. Bonds15

About 10-O-(2-methylpropyl) 1-O-[2-(3-nitrophenyl)ethyl] decanedioate

10-O-(2-methylpropyl) 1-O-[2-(3-nitrophenyl)ethyl] decanedioate (PubChem CID 91720868) has the molecular formula C22H33NO6 and a molecular weight of 407.51 g/mol. Its IUPAC name is 10-O-(2-methylpropyl) 1-O-[2-(3-nitrophenyl)ethyl] decanedioate.

Molecular Properties

Compound Name10-O-(2-methylpropyl) 1-O-[2-(3-nitrophenyl)ethyl] decanedioate
PubChem CID91720868
Molecular FormulaC22H33NO6
Molecular Weight407.51 g/mol
Exact Mass407.23
IUPAC Name10-O-(2-methylpropyl) 1-O-[2-(3-nitrophenyl)ethyl] decanedioate
SMILESCC(C)COC(=O)CCCCCCCCC(=O)OCCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H33NO6/c1-18(2)17-29-22(25)13-8-6-4-3-5-7-12-21(24)28-15-14-19-10-9-11-20(16-19)23(26)27/h9-11,16,18H,3-8,12-15,17H2,1-2H3
InChIKeyOQZVSEPQJUXTDA-UHFFFAOYSA-N
XLogP5.00
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.51
LogP ≤ 55.00
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-(2-methylpropyl) 1-O-[2-(3-nitrophenyl)ethyl] pentanedioate
CID 91720009
5-O-[2-(3-nitrophenyl)ethyl] 1-O-nonyl pentanedioate
CID 91720015
bis[2-(4-nitrophenyl)ethyl] hexanedioate
CID 132820351
8-(3-nitrophenyl)octanoic acid
CID 57120738
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-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3-nitrobenzene
CID 14316804
1-nitro-3-(2-phenoxyethyl)benzene
CID 54538108
5-O-(3-nitrophenyl) 1-O-tridecyl pentanedioate
CID 91707215

Frequently Asked Questions

What is the IUPAC name of 10-O-(2-methylpropyl) 1-O-[2-(3-nitrophenyl)ethyl] decanedioate?
The IUPAC name of 10-O-(2-methylpropyl) 1-O-[2-(3-nitrophenyl)ethyl] decanedioate (CID 91720868) is 10-O-(2-methylpropyl) 1-O-[2-(3-nitrophenyl)ethyl] decanedioate.
What is the SMILES notation for 10-O-(2-methylpropyl) 1-O-[2-(3-nitrophenyl)ethyl] decanedioate?
The canonical SMILES for 10-O-(2-methylpropyl) 1-O-[2-(3-nitrophenyl)ethyl] decanedioate is CC(C)COC(=O)CCCCCCCCC(=O)OCCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 10-O-(2-methylpropyl) 1-O-[2-(3-nitrophenyl)ethyl] decanedioate?
The InChIKey is OQZVSEPQJUXTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO6/c1-18(2)17-29-22(25)13-8-6-4-3-5-7-12-21(24)28-15-14-19-10-9-11-20(16-19)23(26)27/h9-11,16,18H,3-8,12-15,17H2,1-2H3.
What are the key properties of 10-O-(2-methylpropyl) 1-O-[2-(3-nitrophenyl)ethyl] decanedioate?
10-O-(2-methylpropyl) 1-O-[2-(3-nitrophenyl)ethyl] decanedioate has a molecular weight of 407.51 g/mol, XLogP of 5.00, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-(2-methylpropyl) 1-O-[2-(3-nitrophenyl)ethyl] decanedioate is sourced from PubChem (CID 91720868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).