bis(2-cyano-2-cyclopentyl-3-ethylpentan-3-yl) butanedioate

C30H48N2O4 — CID 139449964

IUPACbis(2-cyano-2-cyclopentyl-3-ethylpentan-3-yl) butanedioate
SMILESCCC(CC)(OC(=O)CCC(=O)OC(CC)(CC)C(C)(C#N)C1CCCC1)C(C)(C#N)C1CCCC1
InChIInChI=1S/C30H48N2O4/c1-7-29(8-2,27(5,21-31)23-15-11-12-16-23)35-25(33)19-20-26(34)36-30(9-3,10-4)28(6,22-32)24-17-13-14-18-24/h23-24H,7-20H2,1-6H3
InChIKeyMXCRBWIPLCHCDE-UHFFFAOYSA-N
MW500.72 g/mol
LogP7.41
Rot. Bonds13

About bis(2-cyano-2-cyclopentyl-3-ethylpentan-3-yl) butanedioate

bis(2-cyano-2-cyclopentyl-3-ethylpentan-3-yl) butanedioate (PubChem CID 139449964) has the molecular formula C30H48N2O4 and a molecular weight of 500.72 g/mol. Its IUPAC name is bis(2-cyano-2-cyclopentyl-3-ethylpentan-3-yl) butanedioate.

Molecular Properties

Compound Namebis(2-cyano-2-cyclopentyl-3-ethylpentan-3-yl) butanedioate
PubChem CID139449964
Molecular FormulaC30H48N2O4
Molecular Weight500.72 g/mol
Exact Mass500.36
IUPAC Namebis(2-cyano-2-cyclopentyl-3-ethylpentan-3-yl) butanedioate
SMILESCCC(CC)(OC(=O)CCC(=O)OC(CC)(CC)C(C)(C#N)C1CCCC1)C(C)(C#N)C1CCCC1
InChIInChI=1S/C30H48N2O4/c1-7-29(8-2,27(5,21-31)23-15-11-12-16-23)35-25(33)19-20-26(34)36-30(9-3,10-4)28(6,22-32)24-17-13-14-18-24/h23-24H,7-20H2,1-6H3
InChIKeyMXCRBWIPLCHCDE-UHFFFAOYSA-N
XLogP7.41
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.72
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze bis(2-cyano-2-cyclopentyl-3-ethylpentan-3-yl) butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(2-cyano-2-cyclopentyl-3-ethylpentan-3-yl) butanedioate?
The IUPAC name of bis(2-cyano-2-cyclopentyl-3-ethylpentan-3-yl) butanedioate (CID 139449964) is bis(2-cyano-2-cyclopentyl-3-ethylpentan-3-yl) butanedioate.
What is the SMILES notation for bis(2-cyano-2-cyclopentyl-3-ethylpentan-3-yl) butanedioate?
The canonical SMILES for bis(2-cyano-2-cyclopentyl-3-ethylpentan-3-yl) butanedioate is CCC(CC)(OC(=O)CCC(=O)OC(CC)(CC)C(C)(C#N)C1CCCC1)C(C)(C#N)C1CCCC1.
What is the InChIKey of bis(2-cyano-2-cyclopentyl-3-ethylpentan-3-yl) butanedioate?
The InChIKey is MXCRBWIPLCHCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N2O4/c1-7-29(8-2,27(5,21-31)23-15-11-12-16-23)35-25(33)19-20-26(34)36-30(9-3,10-4)28(6,22-32)24-17-13-14-18-24/h23-24H,7-20H2,1-6H3.
What are the key properties of bis(2-cyano-2-cyclopentyl-3-ethylpentan-3-yl) butanedioate?
bis(2-cyano-2-cyclopentyl-3-ethylpentan-3-yl) butanedioate has a molecular weight of 500.72 g/mol, XLogP of 7.41, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-cyano-2-cyclopentyl-3-ethylpentan-3-yl) butanedioate is sourced from PubChem (CID 139449964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).