3-methylbutan-2-yl 2-[(2R)-2-nitrooxypropoxy]ethyl carbonate

C11H21NO7 — CID 59614831

IUPAC3-methylbutan-2-yl 2-[(2R)-2-nitrooxypropoxy]ethyl carbonate
SMILESCC(C)C(C)OC(=O)OCCOC[C@@H](C)O[N+](=O)[O-]
InChIInChI=1S/C11H21NO7/c1-8(2)10(4)18-11(13)17-6-5-16-7-9(3)19-12(14)15/h8-10H,5-7H2,1-4H3/t9-,10?/m1/s1
InChIKeyPKAIKGHKDAKLSS-YHMJZVADSA-N
MW279.29 g/mol
LogP1.80
Rot. Bonds9

About 3-methylbutan-2-yl 2-[(2R)-2-nitrooxypropoxy]ethyl carbonate

3-methylbutan-2-yl 2-[(2R)-2-nitrooxypropoxy]ethyl carbonate (PubChem CID 59614831) has the molecular formula C11H21NO7 and a molecular weight of 279.29 g/mol. Its IUPAC name is 3-methylbutan-2-yl 2-[(2R)-2-nitrooxypropoxy]ethyl carbonate.

Molecular Properties

Compound Name3-methylbutan-2-yl 2-[(2R)-2-nitrooxypropoxy]ethyl carbonate
PubChem CID59614831
Molecular FormulaC11H21NO7
Molecular Weight279.29 g/mol
Exact Mass279.13
IUPAC Name3-methylbutan-2-yl 2-[(2R)-2-nitrooxypropoxy]ethyl carbonate
SMILESCC(C)C(C)OC(=O)OCCOC[C@@H](C)O[N+](=O)[O-]
InChIInChI=1S/C11H21NO7/c1-8(2)10(4)18-11(13)17-6-5-16-7-9(3)19-12(14)15/h8-10H,5-7H2,1-4H3/t9-,10?/m1/s1
InChIKeyPKAIKGHKDAKLSS-YHMJZVADSA-N
XLogP1.80
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.80
H-Bond Donors ≤ 50
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

1-(3-methylbutoxy)propan-2-yl nitrate
CID 59509516
3-methylbutan-2-yl (3R)-3-nitrooxybutanoate
CID 59614851
1-chloroethyl [(3R)-3-nitrooxybutyl] carbonate
CID 59614875
dodecyl 3-methylbutan-2-yl carbonate
CID 58052212
bis[2-(2-hydroxypropoxy)ethyl] carbonate
CID 141093104
[(2R,4R)-4-nitrooxypentan-2-yl] nitrate;hydrate
CID 165359880
3-methylbutan-2-yl (4R,5R)-4,5-dinitrooxyhexanoate
CID 59549886
[(2R)-3-methylbutan-2-yl] (4-nitrophenyl) carbonate
CID 138719095
[(1R)-1-chloroethyl] 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate
CID 129387102
1-(2-butoxypropoxy)butane;1-butoxypropyl nitrate;nitric acid
CID 87507482
3-methylbutan-2-yl propan-2-yl carbonate
CID 23388328
[(2S,3S)-3-hydroxybutan-2-yl] nitrate
CID 131435010

Frequently Asked Questions

What is the IUPAC name of 3-methylbutan-2-yl 2-[(2R)-2-nitrooxypropoxy]ethyl carbonate?
The IUPAC name of 3-methylbutan-2-yl 2-[(2R)-2-nitrooxypropoxy]ethyl carbonate (CID 59614831) is 3-methylbutan-2-yl 2-[(2R)-2-nitrooxypropoxy]ethyl carbonate.
What is the SMILES notation for 3-methylbutan-2-yl 2-[(2R)-2-nitrooxypropoxy]ethyl carbonate?
The canonical SMILES for 3-methylbutan-2-yl 2-[(2R)-2-nitrooxypropoxy]ethyl carbonate is CC(C)C(C)OC(=O)OCCOC[C@@H](C)O[N+](=O)[O-].
What is the InChIKey of 3-methylbutan-2-yl 2-[(2R)-2-nitrooxypropoxy]ethyl carbonate?
The InChIKey is PKAIKGHKDAKLSS-YHMJZVADSA-N. The full InChI is InChI=1S/C11H21NO7/c1-8(2)10(4)18-11(13)17-6-5-16-7-9(3)19-12(14)15/h8-10H,5-7H2,1-4H3/t9-,10?/m1/s1.
What are the key properties of 3-methylbutan-2-yl 2-[(2R)-2-nitrooxypropoxy]ethyl carbonate?
3-methylbutan-2-yl 2-[(2R)-2-nitrooxypropoxy]ethyl carbonate has a molecular weight of 279.29 g/mol, XLogP of 1.80, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutan-2-yl 2-[(2R)-2-nitrooxypropoxy]ethyl carbonate is sourced from PubChem (CID 59614831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).