3-cyanopropyl nonyl carbonate

C14H25NO3 — CID 155213062

IUPAC3-cyanopropyl nonyl carbonate
SMILESCCCCCCCCCOC(=O)OCCCC#N
InChIInChI=1S/C14H25NO3/c1-2-3-4-5-6-7-9-12-17-14(16)18-13-10-8-11-15/h2-10,12-13H2,1H3
InChIKeyLLLCMXHRUBEAOZ-UHFFFAOYSA-N
MW255.36 g/mol
LogP4.19
Rot. Bonds11

About 3-cyanopropyl nonyl carbonate

3-cyanopropyl nonyl carbonate (PubChem CID 155213062) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 3-cyanopropyl nonyl carbonate.

Molecular Properties

Compound Name3-cyanopropyl nonyl carbonate
PubChem CID155213062
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name3-cyanopropyl nonyl carbonate
SMILESCCCCCCCCCOC(=O)OCCCC#N
InChIInChI=1S/C14H25NO3/c1-2-3-4-5-6-7-9-12-17-14(16)18-13-10-8-11-15/h2-10,12-13H2,1H3
InChIKeyLLLCMXHRUBEAOZ-UHFFFAOYSA-N
XLogP4.19
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-cyanoethyl dodecyl carbonate
CID 155213216
dioctyl carbonate
CID 174882674
heptyl octyl carbonate
CID 21498015
hexyl undecyl carbonate
CID 87299622
hexadecyl hexyl carbonate
CID 87300395
azane;dioctyl carbonate
CID 174626203
5-butoxycarbonyloxypentyl butyl carbonate
CID 91694808
butyl pentyl carbonate
CID 545576
ethyl heptadecyl carbonate
CID 6421524
ethyl tetradecyl carbonate
CID 6421505
2-hydroxyethyl nonyl carbonate
CID 87512716
azane;methyl tetradecyl carbonate
CID 118914581

Frequently Asked Questions

What is the IUPAC name of 3-cyanopropyl nonyl carbonate?
The IUPAC name of 3-cyanopropyl nonyl carbonate (CID 155213062) is 3-cyanopropyl nonyl carbonate.
What is the SMILES notation for 3-cyanopropyl nonyl carbonate?
The canonical SMILES for 3-cyanopropyl nonyl carbonate is CCCCCCCCCOC(=O)OCCCC#N.
What is the InChIKey of 3-cyanopropyl nonyl carbonate?
The InChIKey is LLLCMXHRUBEAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3/c1-2-3-4-5-6-7-9-12-17-14(16)18-13-10-8-11-15/h2-10,12-13H2,1H3.
What are the key properties of 3-cyanopropyl nonyl carbonate?
3-cyanopropyl nonyl carbonate has a molecular weight of 255.36 g/mol, XLogP of 4.19, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyanopropyl nonyl carbonate is sourced from PubChem (CID 155213062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).