dimethyl 2-[2-(2,2,3-trimethylcyclopentyl)ethyl]propanedioate;ethane

C17H32O4 — CID 155738196

IUPACdimethyl 2-[2-(2,2,3-trimethylcyclopentyl)ethyl]propanedioate;ethane
SMILESCC.COC(=O)C(CCC1CCC(C)C1(C)C)C(=O)OC
InChIInChI=1S/C15H26O4.C2H6/c1-10-6-7-11(15(10,2)3)8-9-12(13(16)18-4)14(17)19-5;1-2/h10-12H,6-9H2,1-5H3;1-2H3
InChIKeyOZHPGQKRDQQSCN-UHFFFAOYSA-N
MW300.44 g/mol
LogP3.83
Rot. Bonds5

About dimethyl 2-[2-(2,2,3-trimethylcyclopentyl)ethyl]propanedioate;ethane

dimethyl 2-[2-(2,2,3-trimethylcyclopentyl)ethyl]propanedioate;ethane (PubChem CID 155738196) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is dimethyl 2-[2-(2,2,3-trimethylcyclopentyl)ethyl]propanedioate;ethane.

Molecular Properties

Compound Namedimethyl 2-[2-(2,2,3-trimethylcyclopentyl)ethyl]propanedioate;ethane
PubChem CID155738196
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Namedimethyl 2-[2-(2,2,3-trimethylcyclopentyl)ethyl]propanedioate;ethane
SMILESCC.COC(=O)C(CCC1CCC(C)C1(C)C)C(=O)OC
InChIInChI=1S/C15H26O4.C2H6/c1-10-6-7-11(15(10,2)3)8-9-12(13(16)18-4)14(17)19-5;1-2/h10-12H,6-9H2,1-5H3;1-2H3
InChIKeyOZHPGQKRDQQSCN-UHFFFAOYSA-N
XLogP3.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl 2-[2-(2,2,3-trimethylcyclopentyl)ethyl]propanedioate;ethane 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 dimethyl 2-[2-(2,2,3-trimethylcyclopentyl)ethyl]propanedioate;ethane?
The IUPAC name of dimethyl 2-[2-(2,2,3-trimethylcyclopentyl)ethyl]propanedioate;ethane (CID 155738196) is dimethyl 2-[2-(2,2,3-trimethylcyclopentyl)ethyl]propanedioate;ethane.
What is the SMILES notation for dimethyl 2-[2-(2,2,3-trimethylcyclopentyl)ethyl]propanedioate;ethane?
The canonical SMILES for dimethyl 2-[2-(2,2,3-trimethylcyclopentyl)ethyl]propanedioate;ethane is CC.COC(=O)C(CCC1CCC(C)C1(C)C)C(=O)OC.
What is the InChIKey of dimethyl 2-[2-(2,2,3-trimethylcyclopentyl)ethyl]propanedioate;ethane?
The InChIKey is OZHPGQKRDQQSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4.C2H6/c1-10-6-7-11(15(10,2)3)8-9-12(13(16)18-4)14(17)19-5;1-2/h10-12H,6-9H2,1-5H3;1-2H3.
What are the key properties of dimethyl 2-[2-(2,2,3-trimethylcyclopentyl)ethyl]propanedioate;ethane?
dimethyl 2-[2-(2,2,3-trimethylcyclopentyl)ethyl]propanedioate;ethane has a molecular weight of 300.44 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-(2,2,3-trimethylcyclopentyl)ethyl]propanedioate;ethane is sourced from PubChem (CID 155738196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).