5-O-(3-nitrophenyl) 1-O-tridecyl pentanedioate

C24H37NO6 — CID 91707215

IUPAC5-O-(3-nitrophenyl) 1-O-tridecyl pentanedioate
SMILESCCCCCCCCCCCCCOC(=O)CCCC(=O)Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H37NO6/c1-2-3-4-5-6-7-8-9-10-11-12-19-30-23(26)17-14-18-24(27)31-22-16-13-15-21(20-22)25(28)29/h13,15-16,20H,2-12,14,17-19H2,1H3
InChIKeyCEVGLMDFNZKKNP-UHFFFAOYSA-N
MW435.56 g/mol
LogP6.52
Rot. Bonds18

About 5-O-(3-nitrophenyl) 1-O-tridecyl pentanedioate

5-O-(3-nitrophenyl) 1-O-tridecyl pentanedioate (PubChem CID 91707215) has the molecular formula C24H37NO6 and a molecular weight of 435.56 g/mol. Its IUPAC name is 5-O-(3-nitrophenyl) 1-O-tridecyl pentanedioate.

Molecular Properties

Compound Name5-O-(3-nitrophenyl) 1-O-tridecyl pentanedioate
PubChem CID91707215
Molecular FormulaC24H37NO6
Molecular Weight435.56 g/mol
Exact Mass435.26
IUPAC Name5-O-(3-nitrophenyl) 1-O-tridecyl pentanedioate
SMILESCCCCCCCCCCCCCOC(=O)CCCC(=O)Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H37NO6/c1-2-3-4-5-6-7-8-9-10-11-12-19-30-23(26)17-14-18-24(27)31-22-16-13-15-21(20-22)25(28)29/h13,15-16,20H,2-12,14,17-19H2,1H3
InChIKeyCEVGLMDFNZKKNP-UHFFFAOYSA-N
XLogP6.52
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.56
LogP ≤ 56.52
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

5-O-[2-(3-nitrophenyl)ethyl] 1-O-nonyl pentanedioate
CID 91720015
5-O-(3-methylphenyl) 1-O-tridecyl pentanedioate
CID 91707177
bis(3-nitrophenyl) hexanedioate
CID 139641795
1-nitro-3-octoxybenzene
CID 3442932
1-O-heptyl 10-O-(3-methylphenyl) decanedioate
CID 91704301
10-O-(3-methylphenyl) 1-O-pentyl decanedioate
CID 91704298
(3-nitrophenyl) 4-hexoxybenzoate
CID 23011425
1-O-hexyl 4-O-(3-methylphenyl) butanedioate
CID 91702060
4-O-decan-2-yl 1-O-(3-nitrophenyl) butanedioate
CID 91735776
10-O-(3-chlorophenyl) 1-O-octyl decanedioate
CID 91729484
10-O-(3-chlorophenyl) 1-O-nonyl decanedioate
CID 91729529
1-O-decyl 10-O-(3-ethylphenyl) decanedioate
CID 91711606

Frequently Asked Questions

What is the IUPAC name of 5-O-(3-nitrophenyl) 1-O-tridecyl pentanedioate?
The IUPAC name of 5-O-(3-nitrophenyl) 1-O-tridecyl pentanedioate (CID 91707215) is 5-O-(3-nitrophenyl) 1-O-tridecyl pentanedioate.
What is the SMILES notation for 5-O-(3-nitrophenyl) 1-O-tridecyl pentanedioate?
The canonical SMILES for 5-O-(3-nitrophenyl) 1-O-tridecyl pentanedioate is CCCCCCCCCCCCCOC(=O)CCCC(=O)Oc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-O-(3-nitrophenyl) 1-O-tridecyl pentanedioate?
The InChIKey is CEVGLMDFNZKKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37NO6/c1-2-3-4-5-6-7-8-9-10-11-12-19-30-23(26)17-14-18-24(27)31-22-16-13-15-21(20-22)25(28)29/h13,15-16,20H,2-12,14,17-19H2,1H3.
What are the key properties of 5-O-(3-nitrophenyl) 1-O-tridecyl pentanedioate?
5-O-(3-nitrophenyl) 1-O-tridecyl pentanedioate has a molecular weight of 435.56 g/mol, XLogP of 6.52, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(3-nitrophenyl) 1-O-tridecyl pentanedioate is sourced from PubChem (CID 91707215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).