methyl (E)-10-nitrooctadec-8-enoate

C19H35NO4 — CID 10617222

IUPACmethyl (E)-10-nitrooctadec-8-enoate
SMILESCCCCCCCCC(/C=C/CCCCCCC(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C19H35NO4/c1-3-4-5-6-9-12-15-18(20(22)23)16-13-10-7-8-11-14-17-19(21)24-2/h13,16,18H,3-12,14-15,17H2,1-2H3/b16-13+
InChIKeyBWSBZKLFBWBKOU-DTQAZKPQSA-N
MW341.49 g/mol
LogP5.45
Rot. Bonds16

About methyl (E)-10-nitrooctadec-8-enoate

methyl (E)-10-nitrooctadec-8-enoate (PubChem CID 10617222) has the molecular formula C19H35NO4 and a molecular weight of 341.49 g/mol. Its IUPAC name is methyl (E)-10-nitrooctadec-8-enoate.

Molecular Properties

Compound Namemethyl (E)-10-nitrooctadec-8-enoate
PubChem CID10617222
Molecular FormulaC19H35NO4
Molecular Weight341.49 g/mol
Exact Mass341.26
IUPAC Namemethyl (E)-10-nitrooctadec-8-enoate
SMILESCCCCCCCCC(/C=C/CCCCCCC(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C19H35NO4/c1-3-4-5-6-9-12-15-18(20(22)23)16-13-10-7-8-11-14-17-19(21)24-2/h13,16,18H,3-12,14-15,17H2,1-2H3/b16-13+
InChIKeyBWSBZKLFBWBKOU-DTQAZKPQSA-N
XLogP5.45
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.49
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

methyl 9-hydroxyhexadec-7-enoate
CID 73069311
methyl (Z)-8-hydroperoxyoctadec-9-enoate
CID 13357351
(E)-15-nitrodocos-16-enal
CID 89267018
methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314
methyl (Z)-octadec-12-enoate
CID 12963317
methyl (Z)-octadec-9-enoate
CID 5364509
methyl (E)-octadec-7-enoate
CID 5364440
methyl (E)-octadec-12-enoate
CID 5364503
methyl (Z)-octadec-9-enoate;phosphane
CID 175307960
methyl (Z)-11-trimethylsilyloxyoctadec-9-enoate
CID 5366650
9-nitrooctadeca-10,12-dienoic acid
CID 91348065

Frequently Asked Questions

What is the IUPAC name of methyl (E)-10-nitrooctadec-8-enoate?
The IUPAC name of methyl (E)-10-nitrooctadec-8-enoate (CID 10617222) is methyl (E)-10-nitrooctadec-8-enoate.
What is the SMILES notation for methyl (E)-10-nitrooctadec-8-enoate?
The canonical SMILES for methyl (E)-10-nitrooctadec-8-enoate is CCCCCCCCC(/C=C/CCCCCCC(=O)OC)[N+](=O)[O-].
What is the InChIKey of methyl (E)-10-nitrooctadec-8-enoate?
The InChIKey is BWSBZKLFBWBKOU-DTQAZKPQSA-N. The full InChI is InChI=1S/C19H35NO4/c1-3-4-5-6-9-12-15-18(20(22)23)16-13-10-7-8-11-14-17-19(21)24-2/h13,16,18H,3-12,14-15,17H2,1-2H3/b16-13+.
What are the key properties of methyl (E)-10-nitrooctadec-8-enoate?
methyl (E)-10-nitrooctadec-8-enoate has a molecular weight of 341.49 g/mol, XLogP of 5.45, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-10-nitrooctadec-8-enoate is sourced from PubChem (CID 10617222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).