methyl 3-[5-oxo-2-(3,3,5,5-tetramethylcyclohexen-1-yl)oxolan-2-yl]propanoate

C18H28O4 — CID 14872131

IUPACmethyl 3-[5-oxo-2-(3,3,5,5-tetramethylcyclohexen-1-yl)oxolan-2-yl]propanoate
SMILESCOC(=O)CCC1(C2=CC(C)(C)CC(C)(C)C2)CCC(=O)O1
InChIInChI=1S/C18H28O4/c1-16(2)10-13(11-17(3,4)12-16)18(8-6-14(19)21-5)9-7-15(20)22-18/h10H,6-9,11-12H2,1-5H3
InChIKeyUETLKBIZWAIMIJ-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.79
Rot. Bonds4

About methyl 3-[5-oxo-2-(3,3,5,5-tetramethylcyclohexen-1-yl)oxolan-2-yl]propanoate

methyl 3-[5-oxo-2-(3,3,5,5-tetramethylcyclohexen-1-yl)oxolan-2-yl]propanoate (PubChem CID 14872131) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is methyl 3-[5-oxo-2-(3,3,5,5-tetramethylcyclohexen-1-yl)oxolan-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-oxo-2-(3,3,5,5-tetramethylcyclohexen-1-yl)oxolan-2-yl]propanoate
PubChem CID14872131
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Namemethyl 3-[5-oxo-2-(3,3,5,5-tetramethylcyclohexen-1-yl)oxolan-2-yl]propanoate
SMILESCOC(=O)CCC1(C2=CC(C)(C)CC(C)(C)C2)CCC(=O)O1
InChIInChI=1S/C18H28O4/c1-16(2)10-13(11-17(3,4)12-16)18(8-6-14(19)21-5)9-7-15(20)22-18/h10H,6-9,11-12H2,1-5H3
InChIKeyUETLKBIZWAIMIJ-UHFFFAOYSA-N
XLogP3.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 3-[5-oxo-2-(3,3,5,5-tetramethylcyclohexen-1-yl)oxolan-2-yl]propanoate 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 methyl 3-[5-oxo-2-(3,3,5,5-tetramethylcyclohexen-1-yl)oxolan-2-yl]propanoate?
The IUPAC name of methyl 3-[5-oxo-2-(3,3,5,5-tetramethylcyclohexen-1-yl)oxolan-2-yl]propanoate (CID 14872131) is methyl 3-[5-oxo-2-(3,3,5,5-tetramethylcyclohexen-1-yl)oxolan-2-yl]propanoate.
What is the SMILES notation for methyl 3-[5-oxo-2-(3,3,5,5-tetramethylcyclohexen-1-yl)oxolan-2-yl]propanoate?
The canonical SMILES for methyl 3-[5-oxo-2-(3,3,5,5-tetramethylcyclohexen-1-yl)oxolan-2-yl]propanoate is COC(=O)CCC1(C2=CC(C)(C)CC(C)(C)C2)CCC(=O)O1.
What is the InChIKey of methyl 3-[5-oxo-2-(3,3,5,5-tetramethylcyclohexen-1-yl)oxolan-2-yl]propanoate?
The InChIKey is UETLKBIZWAIMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4/c1-16(2)10-13(11-17(3,4)12-16)18(8-6-14(19)21-5)9-7-15(20)22-18/h10H,6-9,11-12H2,1-5H3.
What are the key properties of methyl 3-[5-oxo-2-(3,3,5,5-tetramethylcyclohexen-1-yl)oxolan-2-yl]propanoate?
methyl 3-[5-oxo-2-(3,3,5,5-tetramethylcyclohexen-1-yl)oxolan-2-yl]propanoate has a molecular weight of 308.42 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-oxo-2-(3,3,5,5-tetramethylcyclohexen-1-yl)oxolan-2-yl]propanoate is sourced from PubChem (CID 14872131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).