[(5R,6S)-5-formyl-6-nitro-9-oxodecyl] benzoate

C18H23NO6 — CID 135006330

IUPAC[(5R,6S)-5-formyl-6-nitro-9-oxodecyl] benzoate
SMILESCC(=O)CC[C@@H]([C@H](C=O)CCCCOC(=O)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C18H23NO6/c1-14(21)10-11-17(19(23)24)16(13-20)9-5-6-12-25-18(22)15-7-3-2-4-8-15/h2-4,7-8,13,16-17H,5-6,9-12H2,1H3/t16-,17-/m0/s1
InChIKeyRZZAOFSBMMETSF-IRXDYDNUSA-N
MW349.38 g/mol
LogP2.84
Rot. Bonds12

About [(5R,6S)-5-formyl-6-nitro-9-oxodecyl] benzoate

[(5R,6S)-5-formyl-6-nitro-9-oxodecyl] benzoate (PubChem CID 135006330) has the molecular formula C18H23NO6 and a molecular weight of 349.38 g/mol. Its IUPAC name is [(5R,6S)-5-formyl-6-nitro-9-oxodecyl] benzoate.

Molecular Properties

Compound Name[(5R,6S)-5-formyl-6-nitro-9-oxodecyl] benzoate
PubChem CID135006330
Molecular FormulaC18H23NO6
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Name[(5R,6S)-5-formyl-6-nitro-9-oxodecyl] benzoate
SMILESCC(=O)CC[C@@H]([C@H](C=O)CCCCOC(=O)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C18H23NO6/c1-14(21)10-11-17(19(23)24)16(13-20)9-5-6-12-25-18(22)15-7-3-2-4-8-15/h2-4,7-8,13,16-17H,5-6,9-12H2,1H3/t16-,17-/m0/s1
InChIKeyRZZAOFSBMMETSF-IRXDYDNUSA-N
XLogP2.84
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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

[(5S)-5-hydroxy-6-oxohexyl] 4-nitrobenzoate
CID 129017910
3-oxobutyl benzoate
CID 10899468
14-methylpentadecyl benzoate
CID 141181298
5-oxopentyl benzoate
CID 569875
5-methyldecyl benzoate
CID 100952637
[(5R)-5-hydroxyhexyl] 4-nitrobenzoate
CID 68629778
5-hydroxyhexyl 4-nitrobenzoate
CID 68629782
3-aminopropyl benzoate;ethane
CID 144783067
4-(3-methylbut-2-enoyloxy)butyl benzoate
CID 68628297
hexyl benzoate
CID 23235
methanol;pentyl benzoate
CID 175222419
3-methylbutanal;2-nitroethyl benzoate
CID 174592843

Frequently Asked Questions

What is the IUPAC name of [(5R,6S)-5-formyl-6-nitro-9-oxodecyl] benzoate?
The IUPAC name of [(5R,6S)-5-formyl-6-nitro-9-oxodecyl] benzoate (CID 135006330) is [(5R,6S)-5-formyl-6-nitro-9-oxodecyl] benzoate.
What is the SMILES notation for [(5R,6S)-5-formyl-6-nitro-9-oxodecyl] benzoate?
The canonical SMILES for [(5R,6S)-5-formyl-6-nitro-9-oxodecyl] benzoate is CC(=O)CC[C@@H]([C@H](C=O)CCCCOC(=O)c1ccccc1)[N+](=O)[O-].
What is the InChIKey of [(5R,6S)-5-formyl-6-nitro-9-oxodecyl] benzoate?
The InChIKey is RZZAOFSBMMETSF-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H23NO6/c1-14(21)10-11-17(19(23)24)16(13-20)9-5-6-12-25-18(22)15-7-3-2-4-8-15/h2-4,7-8,13,16-17H,5-6,9-12H2,1H3/t16-,17-/m0/s1.
What are the key properties of [(5R,6S)-5-formyl-6-nitro-9-oxodecyl] benzoate?
[(5R,6S)-5-formyl-6-nitro-9-oxodecyl] benzoate has a molecular weight of 349.38 g/mol, XLogP of 2.84, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6S)-5-formyl-6-nitro-9-oxodecyl] benzoate is sourced from PubChem (CID 135006330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).