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

C9H19NO4 — CID 58209334

IUPAC1-(3-methylbutoxy)butan-2-yl nitrate
SMILESCCC(COCCC(C)C)O[N+](=O)[O-]
InChIInChI=1S/C9H19NO4/c1-4-9(14-10(11)12)7-13-6-5-8(2)3/h8-9H,4-7H2,1-3H3
InChIKeyOJZFAXJMXUGMAM-UHFFFAOYSA-N
MW205.25 g/mol
LogP2.04
Rot. Bonds8

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

1-(3-methylbutoxy)butan-2-yl nitrate (PubChem CID 58209334) has the molecular formula C9H19NO4 and a molecular weight of 205.25 g/mol. Its IUPAC name is 1-(3-methylbutoxy)butan-2-yl nitrate.

Molecular Properties

Compound Name1-(3-methylbutoxy)butan-2-yl nitrate
PubChem CID58209334
Molecular FormulaC9H19NO4
Molecular Weight205.25 g/mol
Exact Mass205.13
IUPAC Name1-(3-methylbutoxy)butan-2-yl nitrate
SMILESCCC(COCCC(C)C)O[N+](=O)[O-]
InChIInChI=1S/C9H19NO4/c1-4-9(14-10(11)12)7-13-6-5-8(2)3/h8-9H,4-7H2,1-3H3
InChIKeyOJZFAXJMXUGMAM-UHFFFAOYSA-N
XLogP2.04
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.25
LogP ≤ 52.04
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)propan-2-yl nitrate
CID 59509516
5,5,7-trimethyloctan-3-yl nitrate
CID 58209365
undecan-6-yl nitrate
CID 91750842
[(3S)-7-hydroxyheptan-3-yl] nitrate
CID 59370631
methane;pentan-3-yl nitrate;propyl nitrate
CID 158381484
[(2R)-1-(2-hydroxyethoxy)-3-nitrooxypropan-2-yl] nitrate
CID 59370633
bis(1,3-dinitrooxypropan-2-yl nitrate);ethanol
CID 174833415
[(2R)-4,4,7-trimethyl-1-nitrooxyoctan-2-yl] nitrate
CID 58209307
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
2-methylbutane;nitric acid
CID 158412732

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutoxy)butan-2-yl nitrate?
The IUPAC name of 1-(3-methylbutoxy)butan-2-yl nitrate (CID 58209334) is 1-(3-methylbutoxy)butan-2-yl nitrate.
What is the SMILES notation for 1-(3-methylbutoxy)butan-2-yl nitrate?
The canonical SMILES for 1-(3-methylbutoxy)butan-2-yl nitrate is CCC(COCCC(C)C)O[N+](=O)[O-].
What is the InChIKey of 1-(3-methylbutoxy)butan-2-yl nitrate?
The InChIKey is OJZFAXJMXUGMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO4/c1-4-9(14-10(11)12)7-13-6-5-8(2)3/h8-9H,4-7H2,1-3H3.
What are the key properties of 1-(3-methylbutoxy)butan-2-yl nitrate?
1-(3-methylbutoxy)butan-2-yl nitrate has a molecular weight of 205.25 g/mol, XLogP of 2.04, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutoxy)butan-2-yl nitrate is sourced from PubChem (CID 58209334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).