1-O-methyl 2-O-(3-methyl-3-propan-2-ylcyclohexyl) oxalate

C13H22O4 — CID 91504117

IUPAC1-O-methyl 2-O-(3-methyl-3-propan-2-ylcyclohexyl) oxalate
SMILESCOC(=O)C(=O)OC1CCCC(C)(C(C)C)C1
InChIInChI=1S/C13H22O4/c1-9(2)13(3)7-5-6-10(8-13)17-12(15)11(14)16-4/h9-10H,5-8H2,1-4H3
InChIKeyQIBDPGFXPRZZEK-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.31
Rot. Bonds2

About 1-O-methyl 2-O-(3-methyl-3-propan-2-ylcyclohexyl) oxalate

1-O-methyl 2-O-(3-methyl-3-propan-2-ylcyclohexyl) oxalate (PubChem CID 91504117) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 1-O-methyl 2-O-(3-methyl-3-propan-2-ylcyclohexyl) oxalate.

Molecular Properties

Compound Name1-O-methyl 2-O-(3-methyl-3-propan-2-ylcyclohexyl) oxalate
PubChem CID91504117
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name1-O-methyl 2-O-(3-methyl-3-propan-2-ylcyclohexyl) oxalate
SMILESCOC(=O)C(=O)OC1CCCC(C)(C(C)C)C1
InChIInChI=1S/C13H22O4/c1-9(2)13(3)7-5-6-10(8-13)17-12(15)11(14)16-4/h9-10H,5-8H2,1-4H3
InChIKeyQIBDPGFXPRZZEK-UHFFFAOYSA-N
XLogP2.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 2-O-(3-methyl-3-propan-2-ylcyclohexyl) oxalate?
The IUPAC name of 1-O-methyl 2-O-(3-methyl-3-propan-2-ylcyclohexyl) oxalate (CID 91504117) is 1-O-methyl 2-O-(3-methyl-3-propan-2-ylcyclohexyl) oxalate.
What is the SMILES notation for 1-O-methyl 2-O-(3-methyl-3-propan-2-ylcyclohexyl) oxalate?
The canonical SMILES for 1-O-methyl 2-O-(3-methyl-3-propan-2-ylcyclohexyl) oxalate is COC(=O)C(=O)OC1CCCC(C)(C(C)C)C1.
What is the InChIKey of 1-O-methyl 2-O-(3-methyl-3-propan-2-ylcyclohexyl) oxalate?
The InChIKey is QIBDPGFXPRZZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-9(2)13(3)7-5-6-10(8-13)17-12(15)11(14)16-4/h9-10H,5-8H2,1-4H3.
What are the key properties of 1-O-methyl 2-O-(3-methyl-3-propan-2-ylcyclohexyl) oxalate?
1-O-methyl 2-O-(3-methyl-3-propan-2-ylcyclohexyl) oxalate has a molecular weight of 242.31 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 2-O-(3-methyl-3-propan-2-ylcyclohexyl) oxalate is sourced from PubChem (CID 91504117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).