1-O-hexyl 4-O-[(3-methyl-2-nitrophenyl)methyl] butanedioate

C18H25NO6 — CID 91702598

IUPAC1-O-hexyl 4-O-[(3-methyl-2-nitrophenyl)methyl] butanedioate
SMILESCCCCCCOC(=O)CCC(=O)OCc1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H25NO6/c1-3-4-5-6-12-24-16(20)10-11-17(21)25-13-15-9-7-8-14(2)18(15)19(22)23/h7-9H,3-6,10-13H2,1-2H3
InChIKeyGMFHJDXJHMSXFT-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.85
Rot. Bonds11

About 1-O-hexyl 4-O-[(3-methyl-2-nitrophenyl)methyl] butanedioate

1-O-hexyl 4-O-[(3-methyl-2-nitrophenyl)methyl] butanedioate (PubChem CID 91702598) has the molecular formula C18H25NO6 and a molecular weight of 351.40 g/mol. Its IUPAC name is 1-O-hexyl 4-O-[(3-methyl-2-nitrophenyl)methyl] butanedioate.

Molecular Properties

Compound Name1-O-hexyl 4-O-[(3-methyl-2-nitrophenyl)methyl] butanedioate
PubChem CID91702598
Molecular FormulaC18H25NO6
Molecular Weight351.40 g/mol
Exact Mass351.17
IUPAC Name1-O-hexyl 4-O-[(3-methyl-2-nitrophenyl)methyl] butanedioate
SMILESCCCCCCOC(=O)CCC(=O)OCc1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H25NO6/c1-3-4-5-6-12-24-16(20)10-11-17(21)25-13-15-9-7-8-14(2)18(15)19(22)23/h7-9H,3-6,10-13H2,1-2H3
InChIKeyGMFHJDXJHMSXFT-UHFFFAOYSA-N
XLogP3.85
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.85
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-ethyl 10-O-[(3-methyl-2-nitrophenyl)methyl] decanedioate
CID 91720215
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
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
4-O-[2-(2-nitrophenyl)ethyl] 1-O-nonyl butanedioate
CID 91720922
(3-methyl-2-nitrophenyl)methyl carbonobromidate
CID 90976440
1-O-heptyl 4-O-[(2-methyl-3,5-dinitrophenyl)methyl] butanedioate
CID 91731851
4-O-[(2-fluoro-5-nitrophenyl)methyl] 1-O-hexyl butanedioate
CID 91702628
1-O-heptyl 4-O-[(2-methoxyphenyl)methyl] butanedioate
CID 91715717

Frequently Asked Questions

What is the IUPAC name of 1-O-hexyl 4-O-[(3-methyl-2-nitrophenyl)methyl] butanedioate?
The IUPAC name of 1-O-hexyl 4-O-[(3-methyl-2-nitrophenyl)methyl] butanedioate (CID 91702598) is 1-O-hexyl 4-O-[(3-methyl-2-nitrophenyl)methyl] butanedioate.
What is the SMILES notation for 1-O-hexyl 4-O-[(3-methyl-2-nitrophenyl)methyl] butanedioate?
The canonical SMILES for 1-O-hexyl 4-O-[(3-methyl-2-nitrophenyl)methyl] butanedioate is CCCCCCOC(=O)CCC(=O)OCc1cccc(C)c1[N+](=O)[O-].
What is the InChIKey of 1-O-hexyl 4-O-[(3-methyl-2-nitrophenyl)methyl] butanedioate?
The InChIKey is GMFHJDXJHMSXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO6/c1-3-4-5-6-12-24-16(20)10-11-17(21)25-13-15-9-7-8-14(2)18(15)19(22)23/h7-9H,3-6,10-13H2,1-2H3.
What are the key properties of 1-O-hexyl 4-O-[(3-methyl-2-nitrophenyl)methyl] butanedioate?
1-O-hexyl 4-O-[(3-methyl-2-nitrophenyl)methyl] butanedioate has a molecular weight of 351.40 g/mol, XLogP of 3.85, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hexyl 4-O-[(3-methyl-2-nitrophenyl)methyl] butanedioate is sourced from PubChem (CID 91702598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).