(1-cyano-2,2-diethoxycyclopentyl) ethyl carbonate

C13H21NO5 — CID 11288727

IUPAC(1-cyano-2,2-diethoxycyclopentyl) ethyl carbonate
SMILESCCOC(=O)OC1(C#N)CCCC1(OCC)OCC
InChIInChI=1S/C13H21NO5/c1-4-16-11(15)19-12(10-14)8-7-9-13(12,17-5-2)18-6-3/h4-9H2,1-3H3
InChIKeyCKBLOUIIEQDACV-UHFFFAOYSA-N
MW271.31 g/mol
LogP2.38
Rot. Bonds6

About (1-cyano-2,2-diethoxycyclopentyl) ethyl carbonate

(1-cyano-2,2-diethoxycyclopentyl) ethyl carbonate (PubChem CID 11288727) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is (1-cyano-2,2-diethoxycyclopentyl) ethyl carbonate.

Molecular Properties

Compound Name(1-cyano-2,2-diethoxycyclopentyl) ethyl carbonate
PubChem CID11288727
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name(1-cyano-2,2-diethoxycyclopentyl) ethyl carbonate
SMILESCCOC(=O)OC1(C#N)CCCC1(OCC)OCC
InChIInChI=1S/C13H21NO5/c1-4-16-11(15)19-12(10-14)8-7-9-13(12,17-5-2)18-6-3/h4-9H2,1-3H3
InChIKeyCKBLOUIIEQDACV-UHFFFAOYSA-N
XLogP2.38
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-cyano-2,2-diethoxycyclopentyl) ethyl carbonate?
The IUPAC name of (1-cyano-2,2-diethoxycyclopentyl) ethyl carbonate (CID 11288727) is (1-cyano-2,2-diethoxycyclopentyl) ethyl carbonate.
What is the SMILES notation for (1-cyano-2,2-diethoxycyclopentyl) ethyl carbonate?
The canonical SMILES for (1-cyano-2,2-diethoxycyclopentyl) ethyl carbonate is CCOC(=O)OC1(C#N)CCCC1(OCC)OCC.
What is the InChIKey of (1-cyano-2,2-diethoxycyclopentyl) ethyl carbonate?
The InChIKey is CKBLOUIIEQDACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5/c1-4-16-11(15)19-12(10-14)8-7-9-13(12,17-5-2)18-6-3/h4-9H2,1-3H3.
What are the key properties of (1-cyano-2,2-diethoxycyclopentyl) ethyl carbonate?
(1-cyano-2,2-diethoxycyclopentyl) ethyl carbonate has a molecular weight of 271.31 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyano-2,2-diethoxycyclopentyl) ethyl carbonate is sourced from PubChem (CID 11288727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).