methyl (E)-9-nitrooctadec-10-enoate

C19H35NO4 — CID 10497442

IUPACmethyl (E)-9-nitrooctadec-10-enoate
SMILESCCCCCCC/C=C/C(CCCCCCCC(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C19H35NO4/c1-3-4-5-6-7-9-12-15-18(20(22)23)16-13-10-8-11-14-17-19(21)24-2/h12,15,18H,3-11,13-14,16-17H2,1-2H3/b15-12+
InChIKeyZUBHBALTKAMCCT-NTCAYCPXSA-N
MW341.49 g/mol
LogP5.45
Rot. Bonds16

About methyl (E)-9-nitrooctadec-10-enoate

methyl (E)-9-nitrooctadec-10-enoate (PubChem CID 10497442) has the molecular formula C19H35NO4 and a molecular weight of 341.49 g/mol. Its IUPAC name is methyl (E)-9-nitrooctadec-10-enoate.

Molecular Properties

Compound Namemethyl (E)-9-nitrooctadec-10-enoate
PubChem CID10497442
Molecular FormulaC19H35NO4
Molecular Weight341.49 g/mol
Exact Mass341.26
IUPAC Namemethyl (E)-9-nitrooctadec-10-enoate
SMILESCCCCCCC/C=C/C(CCCCCCCC(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C19H35NO4/c1-3-4-5-6-7-9-12-15-18(20(22)23)16-13-10-8-11-14-17-19(21)24-2/h12,15,18H,3-11,13-14,16-17H2,1-2H3/b15-12+
InChIKeyZUBHBALTKAMCCT-NTCAYCPXSA-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

Nitro-oleic acid
CID 86656470
10-Nitro-9,12-octadecadienoic acid
CID 71498919
2-Nitrooctadeca-9,12-dienoic acid
CID 77995234
CID 87276089
CID 87276089
CID 87379454
CID 87379454
Nitro-linolenic acid
CID 129853755
Nitro-palmitoleic acid
CID 129853919
(8Z,11Z,14Z,17Z)-4-nitrotricosa-8,11,14,17-tetraenoic acid
CID 9865276
16-Nitrohexadec-7-enoic acid
CID 91445124
Methyl 13-nitro-9,12-octadecadienoate
CID 129726151
Methyl 9-nitro-9,12-octadecadienoate
CID 129726240
9-Nitrooleate
CID 53412232

Frequently Asked Questions

What is the IUPAC name of methyl (E)-9-nitrooctadec-10-enoate?
The IUPAC name of methyl (E)-9-nitrooctadec-10-enoate (CID 10497442) is methyl (E)-9-nitrooctadec-10-enoate.
What is the SMILES notation for methyl (E)-9-nitrooctadec-10-enoate?
The canonical SMILES for methyl (E)-9-nitrooctadec-10-enoate is CCCCCCC/C=C/C(CCCCCCCC(=O)OC)[N+](=O)[O-].
What is the InChIKey of methyl (E)-9-nitrooctadec-10-enoate?
The InChIKey is ZUBHBALTKAMCCT-NTCAYCPXSA-N. The full InChI is InChI=1S/C19H35NO4/c1-3-4-5-6-7-9-12-15-18(20(22)23)16-13-10-8-11-14-17-19(21)24-2/h12,15,18H,3-11,13-14,16-17H2,1-2H3/b15-12+.
What are the key properties of methyl (E)-9-nitrooctadec-10-enoate?
methyl (E)-9-nitrooctadec-10-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)-9-nitrooctadec-10-enoate is sourced from PubChem (CID 10497442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).