2,7-dimethyl-1,8-dinitrooct-6-ene-2,5-diol

C10H18N2O6 — CID 88779491

IUPAC2,7-dimethyl-1,8-dinitrooct-6-ene-2,5-diol
SMILESCC(=CC(O)CCC(C)(O)C[N+](=O)[O-])C[N+](=O)[O-]
InChIInChI=1S/C10H18N2O6/c1-8(6-11(15)16)5-9(13)3-4-10(2,14)7-12(17)18/h5,9,13-14H,3-4,6-7H2,1-2H3
InChIKeyJNXSNCUVQKEVQK-UHFFFAOYSA-N
MW262.26 g/mol
LogP0.38
Rot. Bonds8

About 2,7-dimethyl-1,8-dinitrooct-6-ene-2,5-diol

2,7-dimethyl-1,8-dinitrooct-6-ene-2,5-diol (PubChem CID 88779491) has the molecular formula C10H18N2O6 and a molecular weight of 262.26 g/mol. Its IUPAC name is 2,7-dimethyl-1,8-dinitrooct-6-ene-2,5-diol.

Molecular Properties

Compound Name2,7-dimethyl-1,8-dinitrooct-6-ene-2,5-diol
PubChem CID88779491
Molecular FormulaC10H18N2O6
Molecular Weight262.26 g/mol
Exact Mass262.12
IUPAC Name2,7-dimethyl-1,8-dinitrooct-6-ene-2,5-diol
SMILESCC(=CC(O)CCC(C)(O)C[N+](=O)[O-])C[N+](=O)[O-]
InChIInChI=1S/C10H18N2O6/c1-8(6-11(15)16)5-9(13)3-4-10(2,14)7-12(17)18/h5,9,13-14H,3-4,6-7H2,1-2H3
InChIKeyJNXSNCUVQKEVQK-UHFFFAOYSA-N
XLogP0.38
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2,7-dimethyl-1,8-dinitrooct-6-ene-2,5-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7-acetyloxy-2,7-dimethyl-1,8-dinitrooct-2-en-4-yl) acetate
CID 54310278
(3-methyl-4-nitrobut-2-enyl)phosphonic acid
CID 173442339
4-methyl-5-nitro-2-nitrosopent-3-enamide
CID 57239396
2,2,4,4-tetramethyl-3-(nitromethyl)pentan-3-ol
CID 22000470
(E)-4-bromo-2-methyl-1-nitrobut-2-ene
CID 88778707
[(E)-3-methyl-4-nitrobut-2-enyl] nitrate
CID 23263221
7,7,7-trifluoro-2-methylhept-2-en-4-ol
CID 115817040
2-methyl-3-(nitromethyl)but-3-en-2-ol
CID 57356142
(2R)-1,1,1-trifluoro-2-(nitromethyl)pentan-2-ol
CID 134944064
2-methylpropanoic acid;2-nitroethane-1,1,1-triol
CID 174862802
2-nitropropane-1,1,2-triol
CID 174858439
3,3-dimethyl-1-nitrobutan-2-ol
CID 13023786

Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-1,8-dinitrooct-6-ene-2,5-diol?
The IUPAC name of 2,7-dimethyl-1,8-dinitrooct-6-ene-2,5-diol (CID 88779491) is 2,7-dimethyl-1,8-dinitrooct-6-ene-2,5-diol.
What is the SMILES notation for 2,7-dimethyl-1,8-dinitrooct-6-ene-2,5-diol?
The canonical SMILES for 2,7-dimethyl-1,8-dinitrooct-6-ene-2,5-diol is CC(=CC(O)CCC(C)(O)C[N+](=O)[O-])C[N+](=O)[O-].
What is the InChIKey of 2,7-dimethyl-1,8-dinitrooct-6-ene-2,5-diol?
The InChIKey is JNXSNCUVQKEVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O6/c1-8(6-11(15)16)5-9(13)3-4-10(2,14)7-12(17)18/h5,9,13-14H,3-4,6-7H2,1-2H3.
What are the key properties of 2,7-dimethyl-1,8-dinitrooct-6-ene-2,5-diol?
2,7-dimethyl-1,8-dinitrooct-6-ene-2,5-diol has a molecular weight of 262.26 g/mol, XLogP of 0.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-1,8-dinitrooct-6-ene-2,5-diol is sourced from PubChem (CID 88779491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).