1-O-heptyl 4-O-[(2-methyl-3,5-dinitrophenyl)methyl] butanedioate

C19H26N2O8 — CID 91731851

IUPAC1-O-heptyl 4-O-[(2-methyl-3,5-dinitrophenyl)methyl] butanedioate
SMILESCCCCCCCOC(=O)CCC(=O)OCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1C
InChIInChI=1S/C19H26N2O8/c1-3-4-5-6-7-10-28-18(22)8-9-19(23)29-13-15-11-16(20(24)25)12-17(14(15)2)21(26)27/h11-12H,3-10,13H2,1-2H3
InChIKeyXJXGJUSOMNJDCR-UHFFFAOYSA-N
MW410.42 g/mol
LogP4.15
Rot. Bonds13

About 1-O-heptyl 4-O-[(2-methyl-3,5-dinitrophenyl)methyl] butanedioate

1-O-heptyl 4-O-[(2-methyl-3,5-dinitrophenyl)methyl] butanedioate (PubChem CID 91731851) has the molecular formula C19H26N2O8 and a molecular weight of 410.42 g/mol. Its IUPAC name is 1-O-heptyl 4-O-[(2-methyl-3,5-dinitrophenyl)methyl] butanedioate.

Molecular Properties

Compound Name1-O-heptyl 4-O-[(2-methyl-3,5-dinitrophenyl)methyl] butanedioate
PubChem CID91731851
Molecular FormulaC19H26N2O8
Molecular Weight410.42 g/mol
Exact Mass410.17
IUPAC Name1-O-heptyl 4-O-[(2-methyl-3,5-dinitrophenyl)methyl] butanedioate
SMILESCCCCCCCOC(=O)CCC(=O)OCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1C
InChIInChI=1S/C19H26N2O8/c1-3-4-5-6-7-10-28-18(22)8-9-19(23)29-13-15-11-16(20(24)25)12-17(14(15)2)21(26)27/h11-12H,3-10,13H2,1-2H3
InChIKeyXJXGJUSOMNJDCR-UHFFFAOYSA-N
XLogP4.15
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

Analyze 1-O-heptyl 4-O-[(2-methyl-3,5-dinitrophenyl)methyl] butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-O-[(2-fluoro-5-nitrophenyl)methyl] 1-O-hexyl butanedioate
CID 91702628
7-O-[(5-chloro-2-nitrophenyl)methyl] 1-O-hexyl heptanedioate
CID 91725565
5-O-[(2-fluoro-5-nitrophenyl)methyl] 1-O-undecyl pentanedioate
CID 91708212
1-O-butyl 4-O-[(2-fluoro-5-nitrophenyl)methyl] butanedioate
CID 91702626
1-O-hexyl 4-O-[(3-methyl-2-nitrophenyl)methyl] butanedioate
CID 91702598
4-O-[2-(2-nitrophenyl)ethyl] 1-O-nonyl butanedioate
CID 91720922
1-O-heptyl 4-O-[(4-methoxy-3-nitrophenyl)methyl] butanedioate
CID 91702725
1-O-dodecyl 5-O-[(3-methyl-2-nitrophenyl)methyl] pentanedioate
CID 91708194
10-O-[(4-fluoro-3-nitrophenyl)methyl] 1-O-hexyl decanedioate
CID 91721353
4-O-[(2,4,5-trifluorophenyl)methyl] 1-O-undecyl butanedioate
CID 91719014
1-O-dodecyl 4-O-[(2,4,5-trifluorophenyl)methyl] butanedioate
CID 91719015
1-O-octyl 4-O-undecyl butanedioate
CID 91702141

Frequently Asked Questions

What is the IUPAC name of 1-O-heptyl 4-O-[(2-methyl-3,5-dinitrophenyl)methyl] butanedioate?
The IUPAC name of 1-O-heptyl 4-O-[(2-methyl-3,5-dinitrophenyl)methyl] butanedioate (CID 91731851) is 1-O-heptyl 4-O-[(2-methyl-3,5-dinitrophenyl)methyl] butanedioate.
What is the SMILES notation for 1-O-heptyl 4-O-[(2-methyl-3,5-dinitrophenyl)methyl] butanedioate?
The canonical SMILES for 1-O-heptyl 4-O-[(2-methyl-3,5-dinitrophenyl)methyl] butanedioate is CCCCCCCOC(=O)CCC(=O)OCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1C.
What is the InChIKey of 1-O-heptyl 4-O-[(2-methyl-3,5-dinitrophenyl)methyl] butanedioate?
The InChIKey is XJXGJUSOMNJDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O8/c1-3-4-5-6-7-10-28-18(22)8-9-19(23)29-13-15-11-16(20(24)25)12-17(14(15)2)21(26)27/h11-12H,3-10,13H2,1-2H3.
What are the key properties of 1-O-heptyl 4-O-[(2-methyl-3,5-dinitrophenyl)methyl] butanedioate?
1-O-heptyl 4-O-[(2-methyl-3,5-dinitrophenyl)methyl] butanedioate has a molecular weight of 410.42 g/mol, XLogP of 4.15, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptyl 4-O-[(2-methyl-3,5-dinitrophenyl)methyl] butanedioate is sourced from PubChem (CID 91731851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).