3,4-dimethylhexan-3-yl nitrate

C8H17NO3 — CID 139910361

IUPAC3,4-dimethylhexan-3-yl nitrate
SMILESCCC(C)C(C)(CC)O[N+](=O)[O-]
InChIInChI=1S/C8H17NO3/c1-5-7(3)8(4,6-2)12-9(10)11/h7H,5-6H2,1-4H3
InChIKeyPFIGDYBIFAOHDF-UHFFFAOYSA-N
MW175.23 g/mol
LogP2.41
Rot. Bonds5

About 3,4-dimethylhexan-3-yl nitrate

3,4-dimethylhexan-3-yl nitrate (PubChem CID 139910361) has the molecular formula C8H17NO3 and a molecular weight of 175.23 g/mol. Its IUPAC name is 3,4-dimethylhexan-3-yl nitrate.

Molecular Properties

Compound Name3,4-dimethylhexan-3-yl nitrate
PubChem CID139910361
Molecular FormulaC8H17NO3
Molecular Weight175.23 g/mol
Exact Mass175.12
IUPAC Name3,4-dimethylhexan-3-yl nitrate
SMILESCCC(C)C(C)(CC)O[N+](=O)[O-]
InChIInChI=1S/C8H17NO3/c1-5-7(3)8(4,6-2)12-9(10)11/h7H,5-6H2,1-4H3
InChIKeyPFIGDYBIFAOHDF-UHFFFAOYSA-N
XLogP2.41
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 52.41
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

3,4-dimethylhexan-3-yl 2-ethyl-2,3,3-trimethylbutanoate
CID 123699333
2,3,4-trimethylpentan-3-yl nitrate
CID 139910375
3,4-dimethylhexan-3-yl 4-methyl-2-propan-2-ylidenepent-3-enoate
CID 89417553
2-methylbutane;nitric acid
CID 158412732
(2R)-3-nitropentan-2-ol
CID 57147135
3,3-dimethylpentane;tris(nitric acid)
CID 173399914
methyl 2-ethyl-2,3-dimethylpentanoate
CID 23269301
methyl 2,3-dimethyl-2-silylpentanoate
CID 173470080
2,3-dimethylpentane-2-thiol
CID 90985123
(2R)-3-nitrobutan-2-ol
CID 57132293
magnesium 2-butan-2-yl-2-methylpropanedioate
CID 153424031
3-methoxy-2,3-dimethylpentan-1-ol
CID 87273365

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethylhexan-3-yl nitrate?
The IUPAC name of 3,4-dimethylhexan-3-yl nitrate (CID 139910361) is 3,4-dimethylhexan-3-yl nitrate.
What is the SMILES notation for 3,4-dimethylhexan-3-yl nitrate?
The canonical SMILES for 3,4-dimethylhexan-3-yl nitrate is CCC(C)C(C)(CC)O[N+](=O)[O-].
What is the InChIKey of 3,4-dimethylhexan-3-yl nitrate?
The InChIKey is PFIGDYBIFAOHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3/c1-5-7(3)8(4,6-2)12-9(10)11/h7H,5-6H2,1-4H3.
What are the key properties of 3,4-dimethylhexan-3-yl nitrate?
3,4-dimethylhexan-3-yl nitrate has a molecular weight of 175.23 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylhexan-3-yl nitrate is sourced from PubChem (CID 139910361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).