2,3,3,4,4-pentamethylpentan-2-yl nitrate

C10H21NO3 — CID 18714864

IUPAC2,3,3,4,4-pentamethylpentan-2-yl nitrate
SMILESCC(C)(C)C(C)(C)C(C)(C)O[N+](=O)[O-]
InChIInChI=1S/C10H21NO3/c1-8(2,3)9(4,5)10(6,7)14-11(12)13/h1-7H3
InChIKeyJPZFRSFQWGHFHX-UHFFFAOYSA-N
MW203.28 g/mol
LogP3.05
Rot. Bonds3

About 2,3,3,4,4-pentamethylpentan-2-yl nitrate

2,3,3,4,4-pentamethylpentan-2-yl nitrate (PubChem CID 18714864) has the molecular formula C10H21NO3 and a molecular weight of 203.28 g/mol. Its IUPAC name is 2,3,3,4,4-pentamethylpentan-2-yl nitrate.

Molecular Properties

Compound Name2,3,3,4,4-pentamethylpentan-2-yl nitrate
PubChem CID18714864
Molecular FormulaC10H21NO3
Molecular Weight203.28 g/mol
Exact Mass203.15
IUPAC Name2,3,3,4,4-pentamethylpentan-2-yl nitrate
SMILESCC(C)(C)C(C)(C)C(C)(C)O[N+](=O)[O-]
InChIInChI=1S/C10H21NO3/c1-8(2,3)9(4,5)10(6,7)14-11(12)13/h1-7H3
InChIKeyJPZFRSFQWGHFHX-UHFFFAOYSA-N
XLogP3.05
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-methyl-1-nitro-1,1-dinitrooxypropan-2-yl) nitrate
CID 150295898
tert-butyl nitrate;nitrous acid
CID 175200282
1,1-dihydroxyethyl nitrate;N,N-dimethylmethanamine
CID 173008081
2,3,4-trimethylpentan-3-yl nitrate
CID 139910375
(1-amino-2-methyl-1-oxopropan-2-yl) nitrate
CID 89262322
trinitromethyl nitrate
CID 54309113
2,2-dimethylpropane trinitrate
CID 18674756
2-methylpropan-2-ol;nickel(2+);dinitrate
CID 160793047
[2,2,6,6-tetramethyl-4-(nitromethyl)heptan-4-yl] nitrate
CID 54132866
(2-hydroxy-1,1-dinitrooxyethyl) nitrate
CID 14949879
methyl nitrate
CID 11724
3,4-dimethylhexan-3-yl nitrate
CID 139910361

Frequently Asked Questions

What is the IUPAC name of 2,3,3,4,4-pentamethylpentan-2-yl nitrate?
The IUPAC name of 2,3,3,4,4-pentamethylpentan-2-yl nitrate (CID 18714864) is 2,3,3,4,4-pentamethylpentan-2-yl nitrate.
What is the SMILES notation for 2,3,3,4,4-pentamethylpentan-2-yl nitrate?
The canonical SMILES for 2,3,3,4,4-pentamethylpentan-2-yl nitrate is CC(C)(C)C(C)(C)C(C)(C)O[N+](=O)[O-].
What is the InChIKey of 2,3,3,4,4-pentamethylpentan-2-yl nitrate?
The InChIKey is JPZFRSFQWGHFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO3/c1-8(2,3)9(4,5)10(6,7)14-11(12)13/h1-7H3.
What are the key properties of 2,3,3,4,4-pentamethylpentan-2-yl nitrate?
2,3,3,4,4-pentamethylpentan-2-yl nitrate has a molecular weight of 203.28 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3,4,4-pentamethylpentan-2-yl nitrate is sourced from PubChem (CID 18714864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).