1-O-(4-methylcyclohexyl) 3-O-propyl 2,2-dimethylpropanedioate

C15H26O4 — CID 91700883

IUPAC1-O-(4-methylcyclohexyl) 3-O-propyl 2,2-dimethylpropanedioate
SMILESCCCOC(=O)C(C)(C)C(=O)OC1CCC(C)CC1
InChIInChI=1S/C15H26O4/c1-5-10-18-13(16)15(3,4)14(17)19-12-8-6-11(2)7-9-12/h11-12H,5-10H2,1-4H3
InChIKeyLTWDJISZAVEHMD-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.09
Rot. Bonds5

About 1-O-(4-methylcyclohexyl) 3-O-propyl 2,2-dimethylpropanedioate

1-O-(4-methylcyclohexyl) 3-O-propyl 2,2-dimethylpropanedioate (PubChem CID 91700883) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is 1-O-(4-methylcyclohexyl) 3-O-propyl 2,2-dimethylpropanedioate.

Molecular Properties

Compound Name1-O-(4-methylcyclohexyl) 3-O-propyl 2,2-dimethylpropanedioate
PubChem CID91700883
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name1-O-(4-methylcyclohexyl) 3-O-propyl 2,2-dimethylpropanedioate
SMILESCCCOC(=O)C(C)(C)C(=O)OC1CCC(C)CC1
InChIInChI=1S/C15H26O4/c1-5-10-18-13(16)15(3,4)14(17)19-12-8-6-11(2)7-9-12/h11-12H,5-10H2,1-4H3
InChIKeyLTWDJISZAVEHMD-UHFFFAOYSA-N
XLogP3.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-(4-methylcyclohexyl) 3-O-propyl 2,2-dimethylpropanedioate 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 1-O-(4-methylcyclohexyl) 3-O-propyl 2,2-dimethylpropanedioate?
The IUPAC name of 1-O-(4-methylcyclohexyl) 3-O-propyl 2,2-dimethylpropanedioate (CID 91700883) is 1-O-(4-methylcyclohexyl) 3-O-propyl 2,2-dimethylpropanedioate.
What is the SMILES notation for 1-O-(4-methylcyclohexyl) 3-O-propyl 2,2-dimethylpropanedioate?
The canonical SMILES for 1-O-(4-methylcyclohexyl) 3-O-propyl 2,2-dimethylpropanedioate is CCCOC(=O)C(C)(C)C(=O)OC1CCC(C)CC1.
What is the InChIKey of 1-O-(4-methylcyclohexyl) 3-O-propyl 2,2-dimethylpropanedioate?
The InChIKey is LTWDJISZAVEHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4/c1-5-10-18-13(16)15(3,4)14(17)19-12-8-6-11(2)7-9-12/h11-12H,5-10H2,1-4H3.
What are the key properties of 1-O-(4-methylcyclohexyl) 3-O-propyl 2,2-dimethylpropanedioate?
1-O-(4-methylcyclohexyl) 3-O-propyl 2,2-dimethylpropanedioate has a molecular weight of 270.37 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-methylcyclohexyl) 3-O-propyl 2,2-dimethylpropanedioate is sourced from PubChem (CID 91700883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).