ditert-butyl 2-[(1R)-3-oxocyclohexyl]propanedioate

C17H28O5 — CID 10519193

IUPACditert-butyl 2-[(1R)-3-oxocyclohexyl]propanedioate
SMILESCC(C)(C)OC(=O)C(C(=O)OC(C)(C)C)[C@@H]1CCCC(=O)C1
InChIInChI=1S/C17H28O5/c1-16(2,3)21-14(19)13(15(20)22-17(4,5)6)11-8-7-9-12(18)10-11/h11,13H,7-10H2,1-6H3/t11-/m1/s1
InChIKeyPHLKBCVJYJEICD-LLVKDONJSA-N
MW312.41 g/mol
LogP3.05
Rot. Bonds3

About ditert-butyl 2-[(1R)-3-oxocyclohexyl]propanedioate

ditert-butyl 2-[(1R)-3-oxocyclohexyl]propanedioate (PubChem CID 10519193) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is ditert-butyl 2-[(1R)-3-oxocyclohexyl]propanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[(1R)-3-oxocyclohexyl]propanedioate
PubChem CID10519193
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Nameditert-butyl 2-[(1R)-3-oxocyclohexyl]propanedioate
SMILESCC(C)(C)OC(=O)C(C(=O)OC(C)(C)C)[C@@H]1CCCC(=O)C1
InChIInChI=1S/C17H28O5/c1-16(2,3)21-14(19)13(15(20)22-17(4,5)6)11-8-7-9-12(18)10-11/h11,13H,7-10H2,1-6H3/t11-/m1/s1
InChIKeyPHLKBCVJYJEICD-LLVKDONJSA-N
XLogP3.05
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ditert-butyl 2-[(1R)-3-oxocyclohexyl]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 ditert-butyl 2-[(1R)-3-oxocyclohexyl]propanedioate?
The IUPAC name of ditert-butyl 2-[(1R)-3-oxocyclohexyl]propanedioate (CID 10519193) is ditert-butyl 2-[(1R)-3-oxocyclohexyl]propanedioate.
What is the SMILES notation for ditert-butyl 2-[(1R)-3-oxocyclohexyl]propanedioate?
The canonical SMILES for ditert-butyl 2-[(1R)-3-oxocyclohexyl]propanedioate is CC(C)(C)OC(=O)C(C(=O)OC(C)(C)C)[C@@H]1CCCC(=O)C1.
What is the InChIKey of ditert-butyl 2-[(1R)-3-oxocyclohexyl]propanedioate?
The InChIKey is PHLKBCVJYJEICD-LLVKDONJSA-N. The full InChI is InChI=1S/C17H28O5/c1-16(2,3)21-14(19)13(15(20)22-17(4,5)6)11-8-7-9-12(18)10-11/h11,13H,7-10H2,1-6H3/t11-/m1/s1.
What are the key properties of ditert-butyl 2-[(1R)-3-oxocyclohexyl]propanedioate?
ditert-butyl 2-[(1R)-3-oxocyclohexyl]propanedioate has a molecular weight of 312.41 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[(1R)-3-oxocyclohexyl]propanedioate is sourced from PubChem (CID 10519193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).