(6E,9E,12E,15E)-1-nitrohenicosa-6,9,12,15-tetraen-2-ol

C21H35NO3 — CID 22344850

IUPAC(6E,9E,12E,15E)-1-nitrohenicosa-6,9,12,15-tetraen-2-ol
SMILESCCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(O)C[N+](=O)[O-]
InChIInChI=1S/C21H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23)20-22(24)25/h6-7,9-10,12-13,15-16,21,23H,2-5,8,11,14,17-20H2,1H3/b7-6+,10-9+,13-12+,16-15+
InChIKeyWYTIHWRAOPFSCR-CGRWFSSPSA-N
MW349.52 g/mol
LogP5.77
Rot. Bonds16

About (6E,9E,12E,15E)-1-nitrohenicosa-6,9,12,15-tetraen-2-ol

(6E,9E,12E,15E)-1-nitrohenicosa-6,9,12,15-tetraen-2-ol (PubChem CID 22344850) has the molecular formula C21H35NO3 and a molecular weight of 349.52 g/mol. Its IUPAC name is (6E,9E,12E,15E)-1-nitrohenicosa-6,9,12,15-tetraen-2-ol.

Molecular Properties

Compound Name(6E,9E,12E,15E)-1-nitrohenicosa-6,9,12,15-tetraen-2-ol
PubChem CID22344850
Molecular FormulaC21H35NO3
Molecular Weight349.52 g/mol
Exact Mass349.26
IUPAC Name(6E,9E,12E,15E)-1-nitrohenicosa-6,9,12,15-tetraen-2-ol
SMILESCCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(O)C[N+](=O)[O-]
InChIInChI=1S/C21H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23)20-22(24)25/h6-7,9-10,12-13,15-16,21,23H,2-5,8,11,14,17-20H2,1H3/b7-6+,10-9+,13-12+,16-15+
InChIKeyWYTIHWRAOPFSCR-CGRWFSSPSA-N
XLogP5.77
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.52
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1-nitropentadecan-2-ol
CID 71389905
(5E,8E,11E,14E)-1-nitroicosa-5,8,11,14-tetraene
CID 22344840
4-hydroxytricosa-8,11,14,17-tetraenoic acid
CID 72505843
(6Z,9Z,27Z,30Z)-hexatriaconta-6,9,27,30-tetraen-18-ol;(6Z,9Z,27Z,30Z)-hexatriaconta-6,9,27,30-tetraen-18-one
CID 158497587
(7Z,10Z,13Z,16Z)-5-hydroxy-4-nitrodocosa-7,10,13,16-tetraenal
CID 173492249
octacos-21-en-10-ol
CID 163011476
nonadeca-7,10,13-trien-2-ol
CID 54048695
henicosa-6,15-dien-10-ol
CID 141379717
(12Z,15Z,18Z,21Z,24Z)-2-hydroxytriaconta-12,15,18,21,24-pentaenoate
CID 86583452
(E)-hexadec-7-ene-1,3-diol
CID 134326669
(Z,3R)-3-hydroxytetradec-7-enoic acid
CID 24881363
(6Z,9Z)-nonadeca-6,9-diene
CID 14701065

Frequently Asked Questions

What is the IUPAC name of (6E,9E,12E,15E)-1-nitrohenicosa-6,9,12,15-tetraen-2-ol?
The IUPAC name of (6E,9E,12E,15E)-1-nitrohenicosa-6,9,12,15-tetraen-2-ol (CID 22344850) is (6E,9E,12E,15E)-1-nitrohenicosa-6,9,12,15-tetraen-2-ol.
What is the SMILES notation for (6E,9E,12E,15E)-1-nitrohenicosa-6,9,12,15-tetraen-2-ol?
The canonical SMILES for (6E,9E,12E,15E)-1-nitrohenicosa-6,9,12,15-tetraen-2-ol is CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(O)C[N+](=O)[O-].
What is the InChIKey of (6E,9E,12E,15E)-1-nitrohenicosa-6,9,12,15-tetraen-2-ol?
The InChIKey is WYTIHWRAOPFSCR-CGRWFSSPSA-N. The full InChI is InChI=1S/C21H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23)20-22(24)25/h6-7,9-10,12-13,15-16,21,23H,2-5,8,11,14,17-20H2,1H3/b7-6+,10-9+,13-12+,16-15+.
What are the key properties of (6E,9E,12E,15E)-1-nitrohenicosa-6,9,12,15-tetraen-2-ol?
(6E,9E,12E,15E)-1-nitrohenicosa-6,9,12,15-tetraen-2-ol has a molecular weight of 349.52 g/mol, XLogP of 5.77, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,9E,12E,15E)-1-nitrohenicosa-6,9,12,15-tetraen-2-ol is sourced from PubChem (CID 22344850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).