5,9,12-trihydroxy-6,8,11-trinitroicosanal

C20H37N3O10 — CID 90092230

IUPAC5,9,12-trihydroxy-6,8,11-trinitroicosanal
SMILESCCCCCCCCC(O)C(CC(O)C(CC(C(O)CCCC=O)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C20H37N3O10/c1-2-3-4-5-6-7-10-19(26)17(23(32)33)14-20(27)16(22(30)31)13-15(21(28)29)18(25)11-8-9-12-24/h12,15-20,25-27H,2-11,13-14H2,1H3
InChIKeySPXIOQBJLAHDPH-UHFFFAOYSA-N
MW479.53 g/mol
LogP1.90
Rot. Bonds21

About 5,9,12-trihydroxy-6,8,11-trinitroicosanal

5,9,12-trihydroxy-6,8,11-trinitroicosanal (PubChem CID 90092230) has the molecular formula C20H37N3O10 and a molecular weight of 479.53 g/mol. Its IUPAC name is 5,9,12-trihydroxy-6,8,11-trinitroicosanal.

Molecular Properties

Compound Name5,9,12-trihydroxy-6,8,11-trinitroicosanal
PubChem CID90092230
Molecular FormulaC20H37N3O10
Molecular Weight479.53 g/mol
Exact Mass479.25
IUPAC Name5,9,12-trihydroxy-6,8,11-trinitroicosanal
SMILESCCCCCCCCC(O)C(CC(O)C(CC(C(O)CCCC=O)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C20H37N3O10/c1-2-3-4-5-6-7-10-19(26)17(23(32)33)14-20(27)16(22(30)31)13-15(21(28)29)18(25)11-8-9-12-24/h12,15-20,25-27H,2-11,13-14H2,1H3
InChIKeySPXIOQBJLAHDPH-UHFFFAOYSA-N
XLogP1.90
TPSA207.18 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

6,9,12-trinitroicosane-7,10,13-triol
CID 141354802
(Z)-8,14-dihydroxy-9,15-dinitroicos-11-enal
CID 90092113
(4R,5R)-2-methyl-4-nitrotridecan-5-ol
CID 15531597
(6R,7S)-6-nitrooctadecan-7-ol
CID 15531598
(2R,3S)-2-nitrooctane-1,3-diol
CID 15203325
(Z)-13,16-dihydroxy-12,15-dinitrooctadec-9-enal
CID 90092302
13-hydroxy-14-nitrodocos-1-en-1-one
CID 89267124
(12Z,15Z)-9-hydroxy-10-nitrooctadeca-12,15-dienal
CID 173492009
(3S)-2-nitroundecan-3-ol
CID 57066249
2-nitrodecan-3-ol
CID 11629807
10-hydroxy-9-nitroicosanoic acid
CID 89267171
13-hydroxy-12-nitrooctadec-9-enoic acid
CID 86094608

Frequently Asked Questions

What is the IUPAC name of 5,9,12-trihydroxy-6,8,11-trinitroicosanal?
The IUPAC name of 5,9,12-trihydroxy-6,8,11-trinitroicosanal (CID 90092230) is 5,9,12-trihydroxy-6,8,11-trinitroicosanal.
What is the SMILES notation for 5,9,12-trihydroxy-6,8,11-trinitroicosanal?
The canonical SMILES for 5,9,12-trihydroxy-6,8,11-trinitroicosanal is CCCCCCCCC(O)C(CC(O)C(CC(C(O)CCCC=O)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 5,9,12-trihydroxy-6,8,11-trinitroicosanal?
The InChIKey is SPXIOQBJLAHDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N3O10/c1-2-3-4-5-6-7-10-19(26)17(23(32)33)14-20(27)16(22(30)31)13-15(21(28)29)18(25)11-8-9-12-24/h12,15-20,25-27H,2-11,13-14H2,1H3.
What are the key properties of 5,9,12-trihydroxy-6,8,11-trinitroicosanal?
5,9,12-trihydroxy-6,8,11-trinitroicosanal has a molecular weight of 479.53 g/mol, XLogP of 1.90, 21 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9,12-trihydroxy-6,8,11-trinitroicosanal is sourced from PubChem (CID 90092230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).