tetrahexyl 3-(3-nitrophenyl)-1,5-dioxopentane-1,2,4,5-tetracarboxylate

C39H59NO12 — CID 21401549

IUPACtetrahexyl 3-(3-nitrophenyl)-1,5-dioxopentane-1,2,4,5-tetracarboxylate
SMILESCCCCCCOC(=O)C(=O)C(C(=O)OCCCCCC)C(c1cccc([N+](=O)[O-])c1)C(C(=O)OCCCCCC)C(=O)C(=O)OCCCCCC
InChIInChI=1S/C39H59NO12/c1-5-9-13-17-24-49-36(43)32(34(41)38(45)51-26-19-15-11-7-3)31(29-22-21-23-30(28-29)40(47)48)33(37(44)50-25-18-14-10-6-2)35(42)39(46)52-27-20-16-12-8-4/h21-23,28,31-33H,5-20,24-27H2,1-4H3
InChIKeyASDFUHBVNSORFA-UHFFFAOYSA-N
MW733.90 g/mol
LogP7.54
Rot. Bonds30

About tetrahexyl 3-(3-nitrophenyl)-1,5-dioxopentane-1,2,4,5-tetracarboxylate

tetrahexyl 3-(3-nitrophenyl)-1,5-dioxopentane-1,2,4,5-tetracarboxylate (PubChem CID 21401549) has the molecular formula C39H59NO12 and a molecular weight of 733.90 g/mol. Its IUPAC name is tetrahexyl 3-(3-nitrophenyl)-1,5-dioxopentane-1,2,4,5-tetracarboxylate.

Molecular Properties

Compound Nametetrahexyl 3-(3-nitrophenyl)-1,5-dioxopentane-1,2,4,5-tetracarboxylate
PubChem CID21401549
Molecular FormulaC39H59NO12
Molecular Weight733.90 g/mol
Exact Mass733.40
IUPAC Nametetrahexyl 3-(3-nitrophenyl)-1,5-dioxopentane-1,2,4,5-tetracarboxylate
SMILESCCCCCCOC(=O)C(=O)C(C(=O)OCCCCCC)C(c1cccc([N+](=O)[O-])c1)C(C(=O)OCCCCCC)C(=O)C(=O)OCCCCCC
InChIInChI=1S/C39H59NO12/c1-5-9-13-17-24-49-36(43)32(34(41)38(45)51-26-19-15-11-7-3)31(29-22-21-23-30(28-29)40(47)48)33(37(44)50-25-18-14-10-6-2)35(42)39(46)52-27-20-16-12-8-4/h21-23,28,31-33H,5-20,24-27H2,1-4H3
InChIKeyASDFUHBVNSORFA-UHFFFAOYSA-N
XLogP7.54
TPSA182.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500733.90
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

butyl 2-[(S)-hydroxy-(3-nitrophenyl)methyl]prop-2-enoate
CID 102523354
dipropan-2-yl (2R,4R)-2,4-diacetyl-3-(3-nitrophenyl)pentanedioate
CID 40532087
dimethyl (2S,4R)-2,4-diacetyl-3-(3-nitrophenyl)pentanedioate
CID 26975254
2-(3-nitrophenyl)heptanoic acid
CID 22640684
1-nitro-3-octoxybenzene
CID 3442932
5-O-(3-nitrophenyl) 1-O-tridecyl pentanedioate
CID 91707215
5-O-[2-(3-nitrophenyl)ethyl] 1-O-nonyl pentanedioate
CID 91720015
dihexyl 2-phenylpropanedioate
CID 19931020
2-(3-nitrophenyl)pentanamide
CID 142403572
ethyl 2-(3-nitrophenoxy)tetradecanoate
CID 14122414
3-(3-nitrophenyl)pentane-2,4-diol
CID 10376360
hexyl 2-hexoxy-5-nitrobenzoate
CID 139925523

Frequently Asked Questions

What is the IUPAC name of tetrahexyl 3-(3-nitrophenyl)-1,5-dioxopentane-1,2,4,5-tetracarboxylate?
The IUPAC name of tetrahexyl 3-(3-nitrophenyl)-1,5-dioxopentane-1,2,4,5-tetracarboxylate (CID 21401549) is tetrahexyl 3-(3-nitrophenyl)-1,5-dioxopentane-1,2,4,5-tetracarboxylate.
What is the SMILES notation for tetrahexyl 3-(3-nitrophenyl)-1,5-dioxopentane-1,2,4,5-tetracarboxylate?
The canonical SMILES for tetrahexyl 3-(3-nitrophenyl)-1,5-dioxopentane-1,2,4,5-tetracarboxylate is CCCCCCOC(=O)C(=O)C(C(=O)OCCCCCC)C(c1cccc([N+](=O)[O-])c1)C(C(=O)OCCCCCC)C(=O)C(=O)OCCCCCC.
What is the InChIKey of tetrahexyl 3-(3-nitrophenyl)-1,5-dioxopentane-1,2,4,5-tetracarboxylate?
The InChIKey is ASDFUHBVNSORFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H59NO12/c1-5-9-13-17-24-49-36(43)32(34(41)38(45)51-26-19-15-11-7-3)31(29-22-21-23-30(28-29)40(47)48)33(37(44)50-25-18-14-10-6-2)35(42)39(46)52-27-20-16-12-8-4/h21-23,28,31-33H,5-20,24-27H2,1-4H3.
What are the key properties of tetrahexyl 3-(3-nitrophenyl)-1,5-dioxopentane-1,2,4,5-tetracarboxylate?
tetrahexyl 3-(3-nitrophenyl)-1,5-dioxopentane-1,2,4,5-tetracarboxylate has a molecular weight of 733.90 g/mol, XLogP of 7.54, 30 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrahexyl 3-(3-nitrophenyl)-1,5-dioxopentane-1,2,4,5-tetracarboxylate is sourced from PubChem (CID 21401549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).