(Z)-2-nitrohexadec-2-enoic acid

C16H29NO4 — CID 146541150

IUPAC(Z)-2-nitrohexadec-2-enoic acid
SMILESCCCCCCCCCCCCC/C=C(/C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C16H29NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16(18)19)17(20)21/h14H,2-13H2,1H3,(H,18,19)/b15-14-
InChIKeyITTQJOPXFFOQTK-PFONDFGASA-N
MW299.41 g/mol
LogP4.93
Rot. Bonds14

About (Z)-2-nitrohexadec-2-enoic acid

(Z)-2-nitrohexadec-2-enoic acid (PubChem CID 146541150) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is (Z)-2-nitrohexadec-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-nitrohexadec-2-enoic acid
PubChem CID146541150
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Name(Z)-2-nitrohexadec-2-enoic acid
SMILESCCCCCCCCCCCCC/C=C(/C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C16H29NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16(18)19)17(20)21/h14H,2-13H2,1H3,(H,18,19)/b15-14-
InChIKeyITTQJOPXFFOQTK-PFONDFGASA-N
XLogP4.93
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-nitrohexadec-2-enoic acid?
The IUPAC name of (Z)-2-nitrohexadec-2-enoic acid (CID 146541150) is (Z)-2-nitrohexadec-2-enoic acid.
What is the SMILES notation for (Z)-2-nitrohexadec-2-enoic acid?
The canonical SMILES for (Z)-2-nitrohexadec-2-enoic acid is CCCCCCCCCCCCC/C=C(/C(=O)O)[N+](=O)[O-].
What is the InChIKey of (Z)-2-nitrohexadec-2-enoic acid?
The InChIKey is ITTQJOPXFFOQTK-PFONDFGASA-N. The full InChI is InChI=1S/C16H29NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16(18)19)17(20)21/h14H,2-13H2,1H3,(H,18,19)/b15-14-.
What are the key properties of (Z)-2-nitrohexadec-2-enoic acid?
(Z)-2-nitrohexadec-2-enoic acid has a molecular weight of 299.41 g/mol, XLogP of 4.93, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-nitrohexadec-2-enoic acid is sourced from PubChem (CID 146541150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).