6,9,12-trinitroicosane-7,10,13-triol

C20H39N3O9 — CID 141354802

IUPAC6,9,12-trinitroicosane-7,10,13-triol
SMILESCCCCCCCC(O)C(CC(O)C(CC(O)C(CCCCC)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C20H39N3O9/c1-3-5-7-8-10-12-18(24)16(22(29)30)13-20(26)17(23(31)32)14-19(25)15(21(27)28)11-9-6-4-2/h15-20,24-26H,3-14H2,1-2H3
InChIKeyPVWKQLNLDCYWLZ-UHFFFAOYSA-N
MW465.54 g/mol
LogP2.73
Rot. Bonds20

About 6,9,12-trinitroicosane-7,10,13-triol

6,9,12-trinitroicosane-7,10,13-triol (PubChem CID 141354802) has the molecular formula C20H39N3O9 and a molecular weight of 465.54 g/mol. Its IUPAC name is 6,9,12-trinitroicosane-7,10,13-triol.

Molecular Properties

Compound Name6,9,12-trinitroicosane-7,10,13-triol
PubChem CID141354802
Molecular FormulaC20H39N3O9
Molecular Weight465.54 g/mol
Exact Mass465.27
IUPAC Name6,9,12-trinitroicosane-7,10,13-triol
SMILESCCCCCCCC(O)C(CC(O)C(CC(O)C(CCCCC)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C20H39N3O9/c1-3-5-7-8-10-12-18(24)16(22(29)30)13-20(26)17(23(31)32)14-19(25)15(21(27)28)11-9-6-4-2/h15-20,24-26H,3-14H2,1-2H3
InChIKeyPVWKQLNLDCYWLZ-UHFFFAOYSA-N
XLogP2.73
TPSA190.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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

(6R,7S)-6-nitrooctadecan-7-ol
CID 15531598
(4R,5R)-2-methyl-4-nitrotridecan-5-ol
CID 15531597
5,9,12-trihydroxy-6,8,11-trinitroicosanal
CID 90092230
10-hydroxy-9-nitroicosanoic acid
CID 89267171
4-nitrononan-3-ol
CID 22000524
(2R,3S)-2-nitrooctane-1,3-diol
CID 15203325
13-hydroxy-14-nitrodocos-1-en-1-one
CID 89267124
methyl (4R,5S)-5-hydroxy-4-nitroheptadecanoate
CID 46861952
methyl (5S)-5-hydroxy-4-nitroheptadecanoate
CID 134943206
(3S)-2-nitroundecan-3-ol
CID 57066249
2-nitrodecan-3-ol
CID 11629807
(Z)-8,14-dihydroxy-9,15-dinitroicos-11-enal
CID 90092113

Frequently Asked Questions

What is the IUPAC name of 6,9,12-trinitroicosane-7,10,13-triol?
The IUPAC name of 6,9,12-trinitroicosane-7,10,13-triol (CID 141354802) is 6,9,12-trinitroicosane-7,10,13-triol.
What is the SMILES notation for 6,9,12-trinitroicosane-7,10,13-triol?
The canonical SMILES for 6,9,12-trinitroicosane-7,10,13-triol is CCCCCCCC(O)C(CC(O)C(CC(O)C(CCCCC)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 6,9,12-trinitroicosane-7,10,13-triol?
The InChIKey is PVWKQLNLDCYWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N3O9/c1-3-5-7-8-10-12-18(24)16(22(29)30)13-20(26)17(23(31)32)14-19(25)15(21(27)28)11-9-6-4-2/h15-20,24-26H,3-14H2,1-2H3.
What are the key properties of 6,9,12-trinitroicosane-7,10,13-triol?
6,9,12-trinitroicosane-7,10,13-triol has a molecular weight of 465.54 g/mol, XLogP of 2.73, 20 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9,12-trinitroicosane-7,10,13-triol is sourced from PubChem (CID 141354802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).