1-O-dodecyl 5-O-[(3-methyl-2-nitrophenyl)methyl] pentanedioate

C25H39NO6 — CID 91708194

IUPAC1-O-dodecyl 5-O-[(3-methyl-2-nitrophenyl)methyl] pentanedioate
SMILESCCCCCCCCCCCCOC(=O)CCCC(=O)OCc1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C25H39NO6/c1-3-4-5-6-7-8-9-10-11-12-19-31-23(27)17-14-18-24(28)32-20-22-16-13-15-21(2)25(22)26(29)30/h13,15-16H,3-12,14,17-20H2,1-2H3
InChIKeyOTYIZIIDOXBMPB-UHFFFAOYSA-N
MW449.59 g/mol
LogP6.58
Rot. Bonds18

About 1-O-dodecyl 5-O-[(3-methyl-2-nitrophenyl)methyl] pentanedioate

1-O-dodecyl 5-O-[(3-methyl-2-nitrophenyl)methyl] pentanedioate (PubChem CID 91708194) has the molecular formula C25H39NO6 and a molecular weight of 449.59 g/mol. Its IUPAC name is 1-O-dodecyl 5-O-[(3-methyl-2-nitrophenyl)methyl] pentanedioate.

Molecular Properties

Compound Name1-O-dodecyl 5-O-[(3-methyl-2-nitrophenyl)methyl] pentanedioate
PubChem CID91708194
Molecular FormulaC25H39NO6
Molecular Weight449.59 g/mol
Exact Mass449.28
IUPAC Name1-O-dodecyl 5-O-[(3-methyl-2-nitrophenyl)methyl] pentanedioate
SMILESCCCCCCCCCCCCOC(=O)CCCC(=O)OCc1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C25H39NO6/c1-3-4-5-6-7-8-9-10-11-12-19-31-23(27)17-14-18-24(28)32-20-22-16-13-15-21(2)25(22)26(29)30/h13,15-16H,3-12,14,17-20H2,1-2H3
InChIKeyOTYIZIIDOXBMPB-UHFFFAOYSA-N
XLogP6.58
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.59
LogP ≤ 56.58
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

1-O-hexyl 4-O-[(3-methyl-2-nitrophenyl)methyl] butanedioate
CID 91702598
5-O-[(3-chloro-2-nitrophenyl)methyl] 1-O-tridecyl pentanedioate
CID 91708486
5-O-[(3-chloro-2-nitrophenyl)methyl] 1-O-dodecyl pentanedioate
CID 91708485
1-O-ethyl 10-O-[(3-methyl-2-nitrophenyl)methyl] decanedioate
CID 91720215
2-O-[(3-methyl-2-nitrophenyl)methyl] 1-O-octyl benzene-1,2-dicarboxylate
CID 91720224
1-O-dodecyl 5-O-[(2-methylphenyl)methyl] pentanedioate
CID 91703338
4-O-(2-methylhexan-3-yl) 1-O-[(3-methyl-2-nitrophenyl)methyl] butanedioate
CID 91720942
5-O-[(2-bromophenyl)methyl] 1-O-pentadecyl pentanedioate
CID 91708468
5-O-[(2-fluoro-5-nitrophenyl)methyl] 1-O-undecyl pentanedioate
CID 91708212
5-O-(3-nitrophenyl) 1-O-tridecyl pentanedioate
CID 91707215
(3-methyl-2-nitrophenyl)methyl carbonobromidate
CID 90976440
4-O-[2-(2-nitrophenyl)ethyl] 1-O-nonyl butanedioate
CID 91720922

Frequently Asked Questions

What is the IUPAC name of 1-O-dodecyl 5-O-[(3-methyl-2-nitrophenyl)methyl] pentanedioate?
The IUPAC name of 1-O-dodecyl 5-O-[(3-methyl-2-nitrophenyl)methyl] pentanedioate (CID 91708194) is 1-O-dodecyl 5-O-[(3-methyl-2-nitrophenyl)methyl] pentanedioate.
What is the SMILES notation for 1-O-dodecyl 5-O-[(3-methyl-2-nitrophenyl)methyl] pentanedioate?
The canonical SMILES for 1-O-dodecyl 5-O-[(3-methyl-2-nitrophenyl)methyl] pentanedioate is CCCCCCCCCCCCOC(=O)CCCC(=O)OCc1cccc(C)c1[N+](=O)[O-].
What is the InChIKey of 1-O-dodecyl 5-O-[(3-methyl-2-nitrophenyl)methyl] pentanedioate?
The InChIKey is OTYIZIIDOXBMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39NO6/c1-3-4-5-6-7-8-9-10-11-12-19-31-23(27)17-14-18-24(28)32-20-22-16-13-15-21(2)25(22)26(29)30/h13,15-16H,3-12,14,17-20H2,1-2H3.
What are the key properties of 1-O-dodecyl 5-O-[(3-methyl-2-nitrophenyl)methyl] pentanedioate?
1-O-dodecyl 5-O-[(3-methyl-2-nitrophenyl)methyl] pentanedioate has a molecular weight of 449.59 g/mol, XLogP of 6.58, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-dodecyl 5-O-[(3-methyl-2-nitrophenyl)methyl] pentanedioate is sourced from PubChem (CID 91708194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).