6,6-dimethylheptyl nitrate

C9H19NO3 — CID 58979754

IUPAC6,6-dimethylheptyl nitrate
SMILESCC(C)(C)CCCCCO[N+](=O)[O-]
InChIInChI=1S/C9H19NO3/c1-9(2,3)7-5-4-6-8-13-10(11)12/h4-8H2,1-3H3
InChIKeyCOCFCCFLHBRKRQ-UHFFFAOYSA-N
MW189.25 g/mol
LogP2.80
Rot. Bonds6

About 6,6-dimethylheptyl nitrate

6,6-dimethylheptyl nitrate (PubChem CID 58979754) has the molecular formula C9H19NO3 and a molecular weight of 189.25 g/mol. Its IUPAC name is 6,6-dimethylheptyl nitrate.

Molecular Properties

Compound Name6,6-dimethylheptyl nitrate
PubChem CID58979754
Molecular FormulaC9H19NO3
Molecular Weight189.25 g/mol
Exact Mass189.14
IUPAC Name6,6-dimethylheptyl nitrate
SMILESCC(C)(C)CCCCCO[N+](=O)[O-]
InChIInChI=1S/C9H19NO3/c1-9(2,3)7-5-4-6-8-13-10(11)12/h4-8H2,1-3H3
InChIKeyCOCFCCFLHBRKRQ-UHFFFAOYSA-N
XLogP2.80
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.25
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(10,10-dimethyl-5-oxoundecyl) nitrate
CID 58859462
3-(4,4-dimethylpentylcarbamoylamino)propyl nitrate
CID 173489250
6-methoxyhexyl nitrate
CID 25193534
phosphane;tetradecyl nitrate
CID 174825024
8-hydroxyoctyl nitrate
CID 146450783
(6,6-dimethyl-3-oxoheptyl) nitrate
CID 58782341
ethane;8-nitrooxyoctanoic acid
CID 173056410
ethane;9-nitrooxynonanoic acid
CID 173056484
bis(dibromonickel);bis(2-nitrooxyethyl nitrate)
CID 174625275
2-methylbutan-2-yl nitrate;pentyl nitrate
CID 174452013
5-nitrooxypentyl formate
CID 142971744
6,6-dimethylheptyl hydrogen carbonate
CID 129150337

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethylheptyl nitrate?
The IUPAC name of 6,6-dimethylheptyl nitrate (CID 58979754) is 6,6-dimethylheptyl nitrate.
What is the SMILES notation for 6,6-dimethylheptyl nitrate?
The canonical SMILES for 6,6-dimethylheptyl nitrate is CC(C)(C)CCCCCO[N+](=O)[O-].
What is the InChIKey of 6,6-dimethylheptyl nitrate?
The InChIKey is COCFCCFLHBRKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3/c1-9(2,3)7-5-4-6-8-13-10(11)12/h4-8H2,1-3H3.
What are the key properties of 6,6-dimethylheptyl nitrate?
6,6-dimethylheptyl nitrate has a molecular weight of 189.25 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethylheptyl nitrate is sourced from PubChem (CID 58979754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).