(E)-15-nitrodocos-16-enal

C22H41NO3 — CID 89267018

IUPAC(E)-15-nitrodocos-16-enal
SMILESCCCCC/C=C/C(CCCCCCCCCCCCCC=O)[N+](=O)[O-]
InChIInChI=1S/C22H41NO3/c1-2-3-4-13-16-19-22(23(25)26)20-17-14-11-9-7-5-6-8-10-12-15-18-21-24/h16,19,21-22H,2-15,17-18,20H2,1H3/b19-16+
InChIKeyBFVWOSIJXAYTLX-KNTRCKAVSA-N
MW367.57 g/mol
LogP7.04
Rot. Bonds20

About (E)-15-nitrodocos-16-enal

(E)-15-nitrodocos-16-enal (PubChem CID 89267018) has the molecular formula C22H41NO3 and a molecular weight of 367.57 g/mol. Its IUPAC name is (E)-15-nitrodocos-16-enal.

Molecular Properties

Compound Name(E)-15-nitrodocos-16-enal
PubChem CID89267018
Molecular FormulaC22H41NO3
Molecular Weight367.57 g/mol
Exact Mass367.31
IUPAC Name(E)-15-nitrodocos-16-enal
SMILESCCCCC/C=C/C(CCCCCCCCCCCCCC=O)[N+](=O)[O-]
InChIInChI=1S/C22H41NO3/c1-2-3-4-13-16-19-22(23(25)26)20-17-14-11-9-7-5-6-8-10-12-15-18-21-24/h16,19,21-22H,2-15,17-18,20H2,1H3/b19-16+
InChIKeyBFVWOSIJXAYTLX-KNTRCKAVSA-N
XLogP7.04
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.57
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

(E)-10-nitrotetradec-8-enal
CID 89267040
(E)-9-nitrotetradec-10-enal
CID 89267059
methyl (E)-10-nitrooctadec-8-enoate
CID 10617222
2,4-dinitropentadec-5-ene
CID 175228521
11-nitrosooctadec-12-enal
CID 175313384
9-nitrooctadeca-10,12-dienoic acid
CID 91348065
(E)-octadec-8-enal
CID 5365013
(Z)-pentadec-6-enal
CID 10489351
(E)-tetradec-7-enal
CID 5283367
tetracos-11-enal
CID 173212441
(E)-hexacos-17-enal
CID 20847611
(Z)-tetradec-8-enal
CID 6430188

Frequently Asked Questions

What is the IUPAC name of (E)-15-nitrodocos-16-enal?
The IUPAC name of (E)-15-nitrodocos-16-enal (CID 89267018) is (E)-15-nitrodocos-16-enal.
What is the SMILES notation for (E)-15-nitrodocos-16-enal?
The canonical SMILES for (E)-15-nitrodocos-16-enal is CCCCC/C=C/C(CCCCCCCCCCCCCC=O)[N+](=O)[O-].
What is the InChIKey of (E)-15-nitrodocos-16-enal?
The InChIKey is BFVWOSIJXAYTLX-KNTRCKAVSA-N. The full InChI is InChI=1S/C22H41NO3/c1-2-3-4-13-16-19-22(23(25)26)20-17-14-11-9-7-5-6-8-10-12-15-18-21-24/h16,19,21-22H,2-15,17-18,20H2,1H3/b19-16+.
What are the key properties of (E)-15-nitrodocos-16-enal?
(E)-15-nitrodocos-16-enal has a molecular weight of 367.57 g/mol, XLogP of 7.04, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-15-nitrodocos-16-enal is sourced from PubChem (CID 89267018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).