2-[2-(3,3-dimethylcyclohexyl)propanoyloxy]ethyl 2-methylpropanoate

C17H30O4 — CID 142609743

IUPAC2-[2-(3,3-dimethylcyclohexyl)propanoyloxy]ethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCOC(=O)C(C)C1CCCC(C)(C)C1
InChIInChI=1S/C17H30O4/c1-12(2)15(18)20-9-10-21-16(19)13(3)14-7-6-8-17(4,5)11-14/h12-14H,6-11H2,1-5H3
InChIKeyDSHMJPJQNIURMO-UHFFFAOYSA-N
MW298.42 g/mol
LogP3.58
Rot. Bonds6

About 2-[2-(3,3-dimethylcyclohexyl)propanoyloxy]ethyl 2-methylpropanoate

2-[2-(3,3-dimethylcyclohexyl)propanoyloxy]ethyl 2-methylpropanoate (PubChem CID 142609743) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is 2-[2-(3,3-dimethylcyclohexyl)propanoyloxy]ethyl 2-methylpropanoate.

Molecular Properties

Compound Name2-[2-(3,3-dimethylcyclohexyl)propanoyloxy]ethyl 2-methylpropanoate
PubChem CID142609743
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name2-[2-(3,3-dimethylcyclohexyl)propanoyloxy]ethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCOC(=O)C(C)C1CCCC(C)(C)C1
InChIInChI=1S/C17H30O4/c1-12(2)15(18)20-9-10-21-16(19)13(3)14-7-6-8-17(4,5)11-14/h12-14H,6-11H2,1-5H3
InChIKeyDSHMJPJQNIURMO-UHFFFAOYSA-N
XLogP3.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-(3,3-dimethylcyclohexyl)propanoyloxy]ethyl 2-methylpropanoate 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 2-[2-(3,3-dimethylcyclohexyl)propanoyloxy]ethyl 2-methylpropanoate?
The IUPAC name of 2-[2-(3,3-dimethylcyclohexyl)propanoyloxy]ethyl 2-methylpropanoate (CID 142609743) is 2-[2-(3,3-dimethylcyclohexyl)propanoyloxy]ethyl 2-methylpropanoate.
What is the SMILES notation for 2-[2-(3,3-dimethylcyclohexyl)propanoyloxy]ethyl 2-methylpropanoate?
The canonical SMILES for 2-[2-(3,3-dimethylcyclohexyl)propanoyloxy]ethyl 2-methylpropanoate is CC(C)C(=O)OCCOC(=O)C(C)C1CCCC(C)(C)C1.
What is the InChIKey of 2-[2-(3,3-dimethylcyclohexyl)propanoyloxy]ethyl 2-methylpropanoate?
The InChIKey is DSHMJPJQNIURMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O4/c1-12(2)15(18)20-9-10-21-16(19)13(3)14-7-6-8-17(4,5)11-14/h12-14H,6-11H2,1-5H3.
What are the key properties of 2-[2-(3,3-dimethylcyclohexyl)propanoyloxy]ethyl 2-methylpropanoate?
2-[2-(3,3-dimethylcyclohexyl)propanoyloxy]ethyl 2-methylpropanoate has a molecular weight of 298.42 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,3-dimethylcyclohexyl)propanoyloxy]ethyl 2-methylpropanoate is sourced from PubChem (CID 142609743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).