13-hydroxy-14-nitrodocos-1-en-1-one

C22H41NO4 — CID 89267124

IUPAC13-hydroxy-14-nitrodocos-1-en-1-one
SMILESCCCCCCCCC(C(O)CCCCCCCCCCC=C=O)[N+](=O)[O-]
InChIInChI=1S/C22H41NO4/c1-2-3-4-5-12-15-18-21(23(26)27)22(25)19-16-13-10-8-6-7-9-11-14-17-20-24/h17,21-22,25H,2-16,18-19H2,1H3
InChIKeyJSFHBPQXQXJTPR-UHFFFAOYSA-N
MW383.57 g/mol
LogP6.03
Rot. Bonds20

About 13-hydroxy-14-nitrodocos-1-en-1-one

13-hydroxy-14-nitrodocos-1-en-1-one (PubChem CID 89267124) has the molecular formula C22H41NO4 and a molecular weight of 383.57 g/mol. Its IUPAC name is 13-hydroxy-14-nitrodocos-1-en-1-one.

Molecular Properties

Compound Name13-hydroxy-14-nitrodocos-1-en-1-one
PubChem CID89267124
Molecular FormulaC22H41NO4
Molecular Weight383.57 g/mol
Exact Mass383.30
IUPAC Name13-hydroxy-14-nitrodocos-1-en-1-one
SMILESCCCCCCCCC(C(O)CCCCCCCCCCC=C=O)[N+](=O)[O-]
InChIInChI=1S/C22H41NO4/c1-2-3-4-5-12-15-18-21(23(26)27)22(25)19-16-13-10-8-6-7-9-11-14-17-20-24/h17,21-22,25H,2-16,18-19H2,1H3
InChIKeyJSFHBPQXQXJTPR-UHFFFAOYSA-N
XLogP6.03
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.57
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

(6R,7S)-6-nitrooctadecan-7-ol
CID 15531598
6,9,12-trinitroicosane-7,10,13-triol
CID 141354802
(Z)-8,14-dihydroxy-9,15-dinitroicos-11-enal
CID 90092113
10-hydroxy-9-nitroicosanoic acid
CID 89267171
4-nitrononan-3-ol
CID 22000524
(2R,3S)-2-nitrooctane-1,3-diol
CID 15203325
(4R,5R)-2-methyl-4-nitrotridecan-5-ol
CID 15531597
5,9,12-trihydroxy-6,8,11-trinitroicosanal
CID 90092230
13-hydroxy-12-nitrooctadec-9-enoic acid
CID 86094608
(Z)-13-hydroxy-12-nitrooctadec-9-enoic acid
CID 88900450
methyl (4R,5S)-5-hydroxy-4-nitroheptadecanoate
CID 46861952
methyl (5S)-5-hydroxy-4-nitroheptadecanoate
CID 134943206

Frequently Asked Questions

What is the IUPAC name of 13-hydroxy-14-nitrodocos-1-en-1-one?
The IUPAC name of 13-hydroxy-14-nitrodocos-1-en-1-one (CID 89267124) is 13-hydroxy-14-nitrodocos-1-en-1-one.
What is the SMILES notation for 13-hydroxy-14-nitrodocos-1-en-1-one?
The canonical SMILES for 13-hydroxy-14-nitrodocos-1-en-1-one is CCCCCCCCC(C(O)CCCCCCCCCCC=C=O)[N+](=O)[O-].
What is the InChIKey of 13-hydroxy-14-nitrodocos-1-en-1-one?
The InChIKey is JSFHBPQXQXJTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41NO4/c1-2-3-4-5-12-15-18-21(23(26)27)22(25)19-16-13-10-8-6-7-9-11-14-17-20-24/h17,21-22,25H,2-16,18-19H2,1H3.
What are the key properties of 13-hydroxy-14-nitrodocos-1-en-1-one?
13-hydroxy-14-nitrodocos-1-en-1-one has a molecular weight of 383.57 g/mol, XLogP of 6.03, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-hydroxy-14-nitrodocos-1-en-1-one is sourced from PubChem (CID 89267124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).