2-methylbutan-2-yl nitrate;pentyl nitrate

C10H22N2O6 — CID 174452013

IUPAC2-methylbutan-2-yl nitrate;pentyl nitrate
SMILESCCC(C)(C)O[N+](=O)[O-].CCCCCO[N+](=O)[O-]
InChIInChI=1S/2C5H11NO3/c1-4-5(2,3)9-6(7)8;1-2-3-4-5-9-6(7)8/h4H2,1-3H3;2-5H2,1H3
InChIKeyCQPSTMDHKSJHCV-UHFFFAOYSA-N
MW266.29 g/mol
LogP2.77
Rot. Bonds8

About 2-methylbutan-2-yl nitrate;pentyl nitrate

2-methylbutan-2-yl nitrate;pentyl nitrate (PubChem CID 174452013) has the molecular formula C10H22N2O6 and a molecular weight of 266.29 g/mol. Its IUPAC name is 2-methylbutan-2-yl nitrate;pentyl nitrate.

Molecular Properties

Compound Name2-methylbutan-2-yl nitrate;pentyl nitrate
PubChem CID174452013
Molecular FormulaC10H22N2O6
Molecular Weight266.29 g/mol
Exact Mass266.15
IUPAC Name2-methylbutan-2-yl nitrate;pentyl nitrate
SMILESCCC(C)(C)O[N+](=O)[O-].CCCCCO[N+](=O)[O-]
InChIInChI=1S/2C5H11NO3/c1-4-5(2,3)9-6(7)8;1-2-3-4-5-9-6(7)8/h4H2,1-3H3;2-5H2,1H3
InChIKeyCQPSTMDHKSJHCV-UHFFFAOYSA-N
XLogP2.77
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

phosphane;tetradecyl nitrate
CID 174825024
6,6-dimethylheptyl nitrate
CID 58979754
(3-methyl-1-nitrooxyhexan-3-yl) nitrate
CID 122197527
1,1,4-trinitrooxybutyl nitrate
CID 18541946
6-methoxyhexyl nitrate
CID 25193534
dibutoxy(oxo)azanium;2-methyl-2-nitropropane
CID 87328716
3-nitrooxypropyl heptanoate
CID 143381439
dihexadecoxy(oxo)azanium
CID 56986039
dioctadecoxy(oxo)azanium
CID 57022761
3-(2-methyl-1-oxopentan-2-yl)oxypropyl nitrate
CID 166762613
1-(2-methylbutan-2-yloxy)tetradecane
CID 86191698
8-hydroxyoctyl nitrate
CID 146450783

Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl nitrate;pentyl nitrate?
The IUPAC name of 2-methylbutan-2-yl nitrate;pentyl nitrate (CID 174452013) is 2-methylbutan-2-yl nitrate;pentyl nitrate.
What is the SMILES notation for 2-methylbutan-2-yl nitrate;pentyl nitrate?
The canonical SMILES for 2-methylbutan-2-yl nitrate;pentyl nitrate is CCC(C)(C)O[N+](=O)[O-].CCCCCO[N+](=O)[O-].
What is the InChIKey of 2-methylbutan-2-yl nitrate;pentyl nitrate?
The InChIKey is CQPSTMDHKSJHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H11NO3/c1-4-5(2,3)9-6(7)8;1-2-3-4-5-9-6(7)8/h4H2,1-3H3;2-5H2,1H3.
What are the key properties of 2-methylbutan-2-yl nitrate;pentyl nitrate?
2-methylbutan-2-yl nitrate;pentyl nitrate has a molecular weight of 266.29 g/mol, XLogP of 2.77, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl nitrate;pentyl nitrate is sourced from PubChem (CID 174452013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).