2-cyanoethyl dodecyl carbonate

C16H29NO3 — CID 155213216

IUPAC2-cyanoethyl dodecyl carbonate
SMILESCCCCCCCCCCCCOC(=O)OCCC#N
InChIInChI=1S/C16H29NO3/c1-2-3-4-5-6-7-8-9-10-11-14-19-16(18)20-15-12-13-17/h2-12,14-15H2,1H3
InChIKeyJRNATUHDYKGCQP-UHFFFAOYSA-N
MW283.41 g/mol
LogP4.97
Rot. Bonds13

About 2-cyanoethyl dodecyl carbonate

2-cyanoethyl dodecyl carbonate (PubChem CID 155213216) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is 2-cyanoethyl dodecyl carbonate.

Molecular Properties

Compound Name2-cyanoethyl dodecyl carbonate
PubChem CID155213216
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Name2-cyanoethyl dodecyl carbonate
SMILESCCCCCCCCCCCCOC(=O)OCCC#N
InChIInChI=1S/C16H29NO3/c1-2-3-4-5-6-7-8-9-10-11-14-19-16(18)20-15-12-13-17/h2-12,14-15H2,1H3
InChIKeyJRNATUHDYKGCQP-UHFFFAOYSA-N
XLogP4.97
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 54.97
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

3-cyanopropyl nonyl carbonate
CID 155213062
heptyl octyl carbonate
CID 21498015
dioctyl carbonate
CID 174882674
hexyl undecyl carbonate
CID 87299622
hexadecyl hexyl carbonate
CID 87300395
azane;dioctyl carbonate
CID 174626203
1-O-(2-cyanoethyl) 3-O-pentyl 2-(2-cyanoethyl)propanedioate
CID 135351884
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

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl dodecyl carbonate?
The IUPAC name of 2-cyanoethyl dodecyl carbonate (CID 155213216) is 2-cyanoethyl dodecyl carbonate.
What is the SMILES notation for 2-cyanoethyl dodecyl carbonate?
The canonical SMILES for 2-cyanoethyl dodecyl carbonate is CCCCCCCCCCCCOC(=O)OCCC#N.
What is the InChIKey of 2-cyanoethyl dodecyl carbonate?
The InChIKey is JRNATUHDYKGCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3/c1-2-3-4-5-6-7-8-9-10-11-14-19-16(18)20-15-12-13-17/h2-12,14-15H2,1H3.
What are the key properties of 2-cyanoethyl dodecyl carbonate?
2-cyanoethyl dodecyl carbonate has a molecular weight of 283.41 g/mol, XLogP of 4.97, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl dodecyl carbonate is sourced from PubChem (CID 155213216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).