diethyl 2-(1-hydroxy-2,4,4-trimethylcyclohexyl)propanedioate

C16H28O5 — CID 81305417

IUPACdiethyl 2-(1-hydroxy-2,4,4-trimethylcyclohexyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1(O)CCC(C)(C)CC1C
InChIInChI=1S/C16H28O5/c1-6-20-13(17)12(14(18)21-7-2)16(19)9-8-15(4,5)10-11(16)3/h11-12,19H,6-10H2,1-5H3
InChIKeySZEPAXGLZWRVLD-UHFFFAOYSA-N
MW300.40 g/mol
LogP2.31
Rot. Bonds5

About diethyl 2-(1-hydroxy-2,4,4-trimethylcyclohexyl)propanedioate

diethyl 2-(1-hydroxy-2,4,4-trimethylcyclohexyl)propanedioate (PubChem CID 81305417) has the molecular formula C16H28O5 and a molecular weight of 300.40 g/mol. Its IUPAC name is diethyl 2-(1-hydroxy-2,4,4-trimethylcyclohexyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(1-hydroxy-2,4,4-trimethylcyclohexyl)propanedioate
PubChem CID81305417
Molecular FormulaC16H28O5
Molecular Weight300.40 g/mol
Exact Mass300.19
IUPAC Namediethyl 2-(1-hydroxy-2,4,4-trimethylcyclohexyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1(O)CCC(C)(C)CC1C
InChIInChI=1S/C16H28O5/c1-6-20-13(17)12(14(18)21-7-2)16(19)9-8-15(4,5)10-11(16)3/h11-12,19H,6-10H2,1-5H3
InChIKeySZEPAXGLZWRVLD-UHFFFAOYSA-N
XLogP2.31
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze diethyl 2-(1-hydroxy-2,4,4-trimethylcyclohexyl)propanedioate 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 diethyl 2-(1-hydroxy-2,4,4-trimethylcyclohexyl)propanedioate?
The IUPAC name of diethyl 2-(1-hydroxy-2,4,4-trimethylcyclohexyl)propanedioate (CID 81305417) is diethyl 2-(1-hydroxy-2,4,4-trimethylcyclohexyl)propanedioate.
What is the SMILES notation for diethyl 2-(1-hydroxy-2,4,4-trimethylcyclohexyl)propanedioate?
The canonical SMILES for diethyl 2-(1-hydroxy-2,4,4-trimethylcyclohexyl)propanedioate is CCOC(=O)C(C(=O)OCC)C1(O)CCC(C)(C)CC1C.
What is the InChIKey of diethyl 2-(1-hydroxy-2,4,4-trimethylcyclohexyl)propanedioate?
The InChIKey is SZEPAXGLZWRVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O5/c1-6-20-13(17)12(14(18)21-7-2)16(19)9-8-15(4,5)10-11(16)3/h11-12,19H,6-10H2,1-5H3.
What are the key properties of diethyl 2-(1-hydroxy-2,4,4-trimethylcyclohexyl)propanedioate?
diethyl 2-(1-hydroxy-2,4,4-trimethylcyclohexyl)propanedioate has a molecular weight of 300.40 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(1-hydroxy-2,4,4-trimethylcyclohexyl)propanedioate is sourced from PubChem (CID 81305417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).