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

C20H29NO6 — CID 91720215

IUPAC1-O-ethyl 10-O-[(3-methyl-2-nitrophenyl)methyl] decanedioate
SMILESCCOC(=O)CCCCCCCCC(=O)OCc1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C20H29NO6/c1-3-26-18(22)13-8-6-4-5-7-9-14-19(23)27-15-17-12-10-11-16(2)20(17)21(24)25/h10-12H,3-9,13-15H2,1-2H3
InChIKeyAYXMUETXQZUDQF-UHFFFAOYSA-N
MW379.45 g/mol
LogP4.63
Rot. Bonds13

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

1-O-ethyl 10-O-[(3-methyl-2-nitrophenyl)methyl] decanedioate (PubChem CID 91720215) has the molecular formula C20H29NO6 and a molecular weight of 379.45 g/mol. Its IUPAC name is 1-O-ethyl 10-O-[(3-methyl-2-nitrophenyl)methyl] decanedioate.

Molecular Properties

Compound Name1-O-ethyl 10-O-[(3-methyl-2-nitrophenyl)methyl] decanedioate
PubChem CID91720215
Molecular FormulaC20H29NO6
Molecular Weight379.45 g/mol
Exact Mass379.20
IUPAC Name1-O-ethyl 10-O-[(3-methyl-2-nitrophenyl)methyl] decanedioate
SMILESCCOC(=O)CCCCCCCCC(=O)OCc1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C20H29NO6/c1-3-26-18(22)13-8-6-4-5-7-9-14-19(23)27-15-17-12-10-11-16(2)20(17)21(24)25/h10-12H,3-9,13-15H2,1-2H3
InChIKeyAYXMUETXQZUDQF-UHFFFAOYSA-N
XLogP4.63
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 54.63
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-dodecyl 5-O-[(3-methyl-2-nitrophenyl)methyl] pentanedioate
CID 91708194
1-O-hexyl 4-O-[(3-methyl-2-nitrophenyl)methyl] butanedioate
CID 91702598
(3-methyl-2-nitrophenyl)methyl carbonochloridate
CID 87481988
(3-methyl-2-nitrophenyl)methyl carbonobromidate
CID 90976440
4-O-(2-methylhexan-3-yl) 1-O-[(3-methyl-2-nitrophenyl)methyl] butanedioate
CID 91720942
ethyl 4-(3-hydroxy-2-nitrophenyl)butanoate
CID 125496350
5-O-[(3-chloro-2-nitrophenyl)methyl] 1-O-tridecyl pentanedioate
CID 91708486
2-O-[(3-methyl-2-nitrophenyl)methyl] 1-O-octyl benzene-1,2-dicarboxylate
CID 91720224
5-O-[(3-chloro-2-nitrophenyl)methyl] 1-O-dodecyl pentanedioate
CID 91708485
bis[(2-ethylphenyl)methyl] hexanedioate
CID 69430210
bis[(2-methylphenyl)methyl] pentanedioate
CID 91703351
ethyl 2-[(3-methyl-2-nitrophenyl)methyl]-3-oxobutanoate
CID 142730406

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 10-O-[(3-methyl-2-nitrophenyl)methyl] decanedioate?
The IUPAC name of 1-O-ethyl 10-O-[(3-methyl-2-nitrophenyl)methyl] decanedioate (CID 91720215) is 1-O-ethyl 10-O-[(3-methyl-2-nitrophenyl)methyl] decanedioate.
What is the SMILES notation for 1-O-ethyl 10-O-[(3-methyl-2-nitrophenyl)methyl] decanedioate?
The canonical SMILES for 1-O-ethyl 10-O-[(3-methyl-2-nitrophenyl)methyl] decanedioate is CCOC(=O)CCCCCCCCC(=O)OCc1cccc(C)c1[N+](=O)[O-].
What is the InChIKey of 1-O-ethyl 10-O-[(3-methyl-2-nitrophenyl)methyl] decanedioate?
The InChIKey is AYXMUETXQZUDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO6/c1-3-26-18(22)13-8-6-4-5-7-9-14-19(23)27-15-17-12-10-11-16(2)20(17)21(24)25/h10-12H,3-9,13-15H2,1-2H3.
What are the key properties of 1-O-ethyl 10-O-[(3-methyl-2-nitrophenyl)methyl] decanedioate?
1-O-ethyl 10-O-[(3-methyl-2-nitrophenyl)methyl] decanedioate has a molecular weight of 379.45 g/mol, XLogP of 4.63, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 10-O-[(3-methyl-2-nitrophenyl)methyl] decanedioate is sourced from PubChem (CID 91720215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).