1-(3-methylbutoxy)propan-2-yl nitrate

C8H17NO4 — CID 59509516

IUPAC1-(3-methylbutoxy)propan-2-yl nitrate
SMILESCC(C)CCOCC(C)O[N+](=O)[O-]
InChIInChI=1S/C8H17NO4/c1-7(2)4-5-12-6-8(3)13-9(10)11/h7-8H,4-6H2,1-3H3
InChIKeyMMXRLLWRNKOTES-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.65
Rot. Bonds7

About 1-(3-methylbutoxy)propan-2-yl nitrate

1-(3-methylbutoxy)propan-2-yl nitrate (PubChem CID 59509516) has the molecular formula C8H17NO4 and a molecular weight of 191.23 g/mol. Its IUPAC name is 1-(3-methylbutoxy)propan-2-yl nitrate.

Molecular Properties

Compound Name1-(3-methylbutoxy)propan-2-yl nitrate
PubChem CID59509516
Molecular FormulaC8H17NO4
Molecular Weight191.23 g/mol
Exact Mass191.12
IUPAC Name1-(3-methylbutoxy)propan-2-yl nitrate
SMILESCC(C)CCOCC(C)O[N+](=O)[O-]
InChIInChI=1S/C8H17NO4/c1-7(2)4-5-12-6-8(3)13-9(10)11/h7-8H,4-6H2,1-3H3
InChIKeyMMXRLLWRNKOTES-UHFFFAOYSA-N
XLogP1.65
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)butan-2-yl nitrate
CID 58209334
3-methylbutan-2-yl 2-[(2R)-2-nitrooxypropoxy]ethyl carbonate
CID 59614831
4-hydroxybutan-2-yl nitrate
CID 122699892
[(2R,4R)-4-nitrooxypentan-2-yl] nitrate;hydrate
CID 165359880
5-methoxyhexan-2-yl nitrate
CID 20669423
1-(2-butoxypropoxy)butane;1-butoxypropyl nitrate;nitric acid
CID 87507482
3-methyl-1-[2-(2-methylpropoxy)ethoxy]butane
CID 90326526
3-methyl-4-(3-methylbutoxy)butan-2-ol
CID 90701438
5-methylheptan-2-yl nitrate
CID 139910400
gallane;3-methyl-1-(3-methylbutoxy)butane
CID 174967258
3-methyl-1-[2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butane
CID 118631027
3-methylbutyl nitrite;nitric acid
CID 87133513

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutoxy)propan-2-yl nitrate?
The IUPAC name of 1-(3-methylbutoxy)propan-2-yl nitrate (CID 59509516) is 1-(3-methylbutoxy)propan-2-yl nitrate.
What is the SMILES notation for 1-(3-methylbutoxy)propan-2-yl nitrate?
The canonical SMILES for 1-(3-methylbutoxy)propan-2-yl nitrate is CC(C)CCOCC(C)O[N+](=O)[O-].
What is the InChIKey of 1-(3-methylbutoxy)propan-2-yl nitrate?
The InChIKey is MMXRLLWRNKOTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO4/c1-7(2)4-5-12-6-8(3)13-9(10)11/h7-8H,4-6H2,1-3H3.
What are the key properties of 1-(3-methylbutoxy)propan-2-yl nitrate?
1-(3-methylbutoxy)propan-2-yl nitrate has a molecular weight of 191.23 g/mol, XLogP of 1.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutoxy)propan-2-yl nitrate is sourced from PubChem (CID 59509516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).