(5-methyl-2-propan-2-ylcyclohexyl) 2,3-diacetyloxypropanoate

C17H28O6 — CID 558248

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 2,3-diacetyloxypropanoate
SMILESCC(=O)OCC(OC(C)=O)C(=O)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C17H28O6/c1-10(2)14-7-6-11(3)8-15(14)23-17(20)16(22-13(5)19)9-21-12(4)18/h10-11,14-16H,6-9H2,1-5H3
InChIKeyUTLHWAMQPOGISR-UHFFFAOYSA-N
MW328.41 g/mol
LogP2.49
Rot. Bonds6

About (5-methyl-2-propan-2-ylcyclohexyl) 2,3-diacetyloxypropanoate

(5-methyl-2-propan-2-ylcyclohexyl) 2,3-diacetyloxypropanoate (PubChem CID 558248) has the molecular formula C17H28O6 and a molecular weight of 328.41 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 2,3-diacetyloxypropanoate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 2,3-diacetyloxypropanoate
PubChem CID558248
Molecular FormulaC17H28O6
Molecular Weight328.41 g/mol
Exact Mass328.19
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 2,3-diacetyloxypropanoate
SMILESCC(=O)OCC(OC(C)=O)C(=O)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C17H28O6/c1-10(2)14-7-6-11(3)8-15(14)23-17(20)16(22-13(5)19)9-21-12(4)18/h10-11,14-16H,6-9H2,1-5H3
InChIKeyUTLHWAMQPOGISR-UHFFFAOYSA-N
XLogP2.49
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2,3-diacetyloxypropanoate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2,3-diacetyloxypropanoate (CID 558248) is (5-methyl-2-propan-2-ylcyclohexyl) 2,3-diacetyloxypropanoate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 2,3-diacetyloxypropanoate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 2,3-diacetyloxypropanoate is CC(=O)OCC(OC(C)=O)C(=O)OC1CC(C)CCC1C(C)C.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 2,3-diacetyloxypropanoate?
The InChIKey is UTLHWAMQPOGISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O6/c1-10(2)14-7-6-11(3)8-15(14)23-17(20)16(22-13(5)19)9-21-12(4)18/h10-11,14-16H,6-9H2,1-5H3.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 2,3-diacetyloxypropanoate?
(5-methyl-2-propan-2-ylcyclohexyl) 2,3-diacetyloxypropanoate has a molecular weight of 328.41 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) 2,3-diacetyloxypropanoate is sourced from PubChem (CID 558248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).