nitro (Z)-docos-13-enoate

C22H41NO4 — CID 174673640

IUPACnitro (Z)-docos-13-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)O[N+](=O)[O-]
InChIInChI=1S/C22H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(24)27-23(25)26/h9-10H,2-8,11-21H2,1H3/b10-9-
InChIKeyKWZVVHGGDMJUTA-KTKRTIGZSA-N
MW383.57 g/mol
LogP7.32
Rot. Bonds20

About nitro (Z)-docos-13-enoate

nitro (Z)-docos-13-enoate (PubChem CID 174673640) has the molecular formula C22H41NO4 and a molecular weight of 383.57 g/mol. Its IUPAC name is nitro (Z)-docos-13-enoate.

Molecular Properties

Compound Namenitro (Z)-docos-13-enoate
PubChem CID174673640
Molecular FormulaC22H41NO4
Molecular Weight383.57 g/mol
Exact Mass383.30
IUPAC Namenitro (Z)-docos-13-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)O[N+](=O)[O-]
InChIInChI=1S/C22H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(24)27-23(25)26/h9-10H,2-8,11-21H2,1H3/b10-9-
InChIKeyKWZVVHGGDMJUTA-KTKRTIGZSA-N
XLogP7.32
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.57
LogP ≤ 57.32
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

sodium;hydride;nitro octadecanoate
CID 174824151
[(Z)-octadec-9-enoyl] pentacosanoate
CID 170168004
hexadecanoyl octadec-9-enoate
CID 54275429
[(Z)-hexadec-9-enoyl] hexadec-9-enoate
CID 173136221
methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314
methyl (Z)-octadec-12-enoate
CID 12963317
methyl (E)-octadec-7-enoate
CID 5364440
methyl (Z)-octadec-9-enoate
CID 5364509
methyl (E)-octadec-12-enoate
CID 5364503
cadmium;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 174884194
azane;[(Z)-octadec-9-enoyl] octadec-9-enoate
CID 134587557

Frequently Asked Questions

What is the IUPAC name of nitro (Z)-docos-13-enoate?
The IUPAC name of nitro (Z)-docos-13-enoate (CID 174673640) is nitro (Z)-docos-13-enoate.
What is the SMILES notation for nitro (Z)-docos-13-enoate?
The canonical SMILES for nitro (Z)-docos-13-enoate is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O[N+](=O)[O-].
What is the InChIKey of nitro (Z)-docos-13-enoate?
The InChIKey is KWZVVHGGDMJUTA-KTKRTIGZSA-N. The full InChI is InChI=1S/C22H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(24)27-23(25)26/h9-10H,2-8,11-21H2,1H3/b10-9-.
What are the key properties of nitro (Z)-docos-13-enoate?
nitro (Z)-docos-13-enoate has a molecular weight of 383.57 g/mol, XLogP of 7.32, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nitro (Z)-docos-13-enoate is sourced from PubChem (CID 174673640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).