2-hexyl-2-nitropropane-1,3-diol;2-nitropentan-1-ol

C14H30N2O7 — CID 87201338

IUPAC2-hexyl-2-nitropropane-1,3-diol;2-nitropentan-1-ol
SMILESCCCC(CO)[N+](=O)[O-].CCCCCCC(CO)(CO)[N+](=O)[O-]
InChIInChI=1S/C9H19NO4.C5H11NO3/c1-2-3-4-5-6-9(7-11,8-12)10(13)14;1-2-3-5(4-7)6(8)9/h11-12H,2-8H2,1H3;5,7H,2-4H2,1H3
InChIKeyUBPSWLZGXQHGGL-UHFFFAOYSA-N
MW338.40 g/mol
LogP1.38
Rot. Bonds12

About 2-hexyl-2-nitropropane-1,3-diol;2-nitropentan-1-ol

2-hexyl-2-nitropropane-1,3-diol;2-nitropentan-1-ol (PubChem CID 87201338) has the molecular formula C14H30N2O7 and a molecular weight of 338.40 g/mol. Its IUPAC name is 2-hexyl-2-nitropropane-1,3-diol;2-nitropentan-1-ol.

Molecular Properties

Compound Name2-hexyl-2-nitropropane-1,3-diol;2-nitropentan-1-ol
PubChem CID87201338
Molecular FormulaC14H30N2O7
Molecular Weight338.40 g/mol
Exact Mass338.21
IUPAC Name2-hexyl-2-nitropropane-1,3-diol;2-nitropentan-1-ol
SMILESCCCC(CO)[N+](=O)[O-].CCCCCCC(CO)(CO)[N+](=O)[O-]
InChIInChI=1S/C9H19NO4.C5H11NO3/c1-2-3-4-5-6-9(7-11,8-12)10(13)14;1-2-3-5(4-7)6(8)9/h11-12H,2-8H2,1H3;5,7H,2-4H2,1H3
InChIKeyUBPSWLZGXQHGGL-UHFFFAOYSA-N
XLogP1.38
TPSA146.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

2-hexyl-2-nitrononan-1-ol
CID 87201075
2-nitro-2-propyloctan-1-ol
CID 87201120
2-nitro-2-pentylheptan-1-ol
CID 87201094
2-butyl-2-nitroheptan-1-ol
CID 87201188
2-nitrohexadecan-1-ol
CID 87201077
2-ethyl-2-nitrooctan-1-ol;nitric acid
CID 88722993
2-nitrohexan-1-ol
CID 21389445
2-methyl-2-nitropentadecan-1-ol
CID 87201114
7-nitrohexadecane
CID 87201115
9-nitrooctadecane
CID 87201118
6-nitrododecane
CID 11095997
2-methyl-2-nitrooctadecan-1-ol;nitric acid
CID 88682090

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-2-nitropropane-1,3-diol;2-nitropentan-1-ol?
The IUPAC name of 2-hexyl-2-nitropropane-1,3-diol;2-nitropentan-1-ol (CID 87201338) is 2-hexyl-2-nitropropane-1,3-diol;2-nitropentan-1-ol.
What is the SMILES notation for 2-hexyl-2-nitropropane-1,3-diol;2-nitropentan-1-ol?
The canonical SMILES for 2-hexyl-2-nitropropane-1,3-diol;2-nitropentan-1-ol is CCCC(CO)[N+](=O)[O-].CCCCCCC(CO)(CO)[N+](=O)[O-].
What is the InChIKey of 2-hexyl-2-nitropropane-1,3-diol;2-nitropentan-1-ol?
The InChIKey is UBPSWLZGXQHGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO4.C5H11NO3/c1-2-3-4-5-6-9(7-11,8-12)10(13)14;1-2-3-5(4-7)6(8)9/h11-12H,2-8H2,1H3;5,7H,2-4H2,1H3.
What are the key properties of 2-hexyl-2-nitropropane-1,3-diol;2-nitropentan-1-ol?
2-hexyl-2-nitropropane-1,3-diol;2-nitropentan-1-ol has a molecular weight of 338.40 g/mol, XLogP of 1.38, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-2-nitropropane-1,3-diol;2-nitropentan-1-ol is sourced from PubChem (CID 87201338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).