ethyl 2-cyano-3-(3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl)propanoate

C20H31NO2 — CID 56842443

IUPACethyl 2-cyano-3-(3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl)propanoate
SMILESCCOC(=O)C(C#N)CC1C2CCC3C2C(C)(C)CCCC13C
InChIInChI=1S/C20H31NO2/c1-5-23-18(22)13(12-21)11-16-14-7-8-15-17(14)19(2,3)9-6-10-20(15,16)4/h13-17H,5-11H2,1-4H3
InChIKeyVJKTYQFKYNDHCW-UHFFFAOYSA-N
MW317.47 g/mol
LogP4.57
Rot. Bonds4

About ethyl 2-cyano-3-(3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl)propanoate

ethyl 2-cyano-3-(3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl)propanoate (PubChem CID 56842443) has the molecular formula C20H31NO2 and a molecular weight of 317.47 g/mol. Its IUPAC name is ethyl 2-cyano-3-(3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl)propanoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-(3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl)propanoate
PubChem CID56842443
Molecular FormulaC20H31NO2
Molecular Weight317.47 g/mol
Exact Mass317.24
IUPAC Nameethyl 2-cyano-3-(3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl)propanoate
SMILESCCOC(=O)C(C#N)CC1C2CCC3C2C(C)(C)CCCC13C
InChIInChI=1S/C20H31NO2/c1-5-23-18(22)13(12-21)11-16-14-7-8-15-17(14)19(2,3)9-6-10-20(15,16)4/h13-17H,5-11H2,1-4H3
InChIKeyVJKTYQFKYNDHCW-UHFFFAOYSA-N
XLogP4.57
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-(3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl)propanoate?
The IUPAC name of ethyl 2-cyano-3-(3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl)propanoate (CID 56842443) is ethyl 2-cyano-3-(3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl)propanoate.
What is the SMILES notation for ethyl 2-cyano-3-(3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl)propanoate?
The canonical SMILES for ethyl 2-cyano-3-(3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl)propanoate is CCOC(=O)C(C#N)CC1C2CCC3C2C(C)(C)CCCC13C.
What is the InChIKey of ethyl 2-cyano-3-(3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl)propanoate?
The InChIKey is VJKTYQFKYNDHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO2/c1-5-23-18(22)13(12-21)11-16-14-7-8-15-17(14)19(2,3)9-6-10-20(15,16)4/h13-17H,5-11H2,1-4H3.
What are the key properties of ethyl 2-cyano-3-(3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl)propanoate?
ethyl 2-cyano-3-(3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl)propanoate has a molecular weight of 317.47 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-(3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl)propanoate is sourced from PubChem (CID 56842443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).