cyclododecyl nitrate

C12H23NO3 — CID 13304339

IUPACcyclododecyl nitrate
SMILESO=[N+]([O-])OC1CCCCCCCCCCC1
InChIInChI=1S/C12H23NO3/c14-13(15)16-12-10-8-6-4-2-1-3-5-7-9-11-12/h12H,1-11H2
InChIKeyJYKKNPZBKRPDDP-UHFFFAOYSA-N
MW229.32 g/mol
LogP3.87
Rot. Bonds2

About cyclododecyl nitrate

cyclododecyl nitrate (PubChem CID 13304339) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is cyclododecyl nitrate.

Molecular Properties

Compound Namecyclododecyl nitrate
PubChem CID13304339
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Namecyclododecyl nitrate
SMILESO=[N+]([O-])OC1CCCCCCCCCCC1
InChIInChI=1S/C12H23NO3/c14-13(15)16-12-10-8-6-4-2-1-3-5-7-9-11-12/h12H,1-11H2
InChIKeyJYKKNPZBKRPDDP-UHFFFAOYSA-N
XLogP3.87
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 53.87
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

dicyclohexyloxy(oxo)azanium
CID 57042378
cyclohexyloxy nitrate
CID 100959003
(2-nitrooxycyclopentyl) nitrate
CID 90699417
[4-(piperidin-1-ylcarbamoyl)cyclohexyl] nitrate
CID 67830371
(3,4-dimethylcyclohexyl) nitrate
CID 139910390
(1-propan-2-ylpiperidin-4-yl) nitrate
CID 67827225
[(2Z)-2-bromocyclonon-2-en-1-yl] nitrate
CID 131855959
(3-methylcyclobutyl) nitrate
CID 166524140
N-cyclohexyloxy-2-ethoxy-2-oxoethanimine oxide
CID 177396402
cyclohexyloxy-oxo-propan-2-yloxyazanium
CID 66926014
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;nitric acid
CID 20519095
[4-(acetamidomethyl)cyclohexyl] nitrate
CID 15133129

Frequently Asked Questions

What is the IUPAC name of cyclododecyl nitrate?
The IUPAC name of cyclododecyl nitrate (CID 13304339) is cyclododecyl nitrate.
What is the SMILES notation for cyclododecyl nitrate?
The canonical SMILES for cyclododecyl nitrate is O=[N+]([O-])OC1CCCCCCCCCCC1.
What is the InChIKey of cyclododecyl nitrate?
The InChIKey is JYKKNPZBKRPDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c14-13(15)16-12-10-8-6-4-2-1-3-5-7-9-11-12/h12H,1-11H2.
What are the key properties of cyclododecyl nitrate?
cyclododecyl nitrate has a molecular weight of 229.32 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclododecyl nitrate is sourced from PubChem (CID 13304339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).