(2-methylcyclohexyl) 4-methyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate

C15H22O4 — CID 22044374

IUPAC(2-methylcyclohexyl) 4-methyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate
SMILESCC1CCCCC1OC(=O)C1CC23OC2(CC1C)O3
InChIInChI=1S/C15H22O4/c1-9-5-3-4-6-12(9)17-13(16)11-8-15-14(18-15,19-15)7-10(11)2/h9-12H,3-8H2,1-2H3
InChIKeyQIZQEJYUMCUWBP-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.61
Rot. Bonds2

About (2-methylcyclohexyl) 4-methyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate

(2-methylcyclohexyl) 4-methyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate (PubChem CID 22044374) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (2-methylcyclohexyl) 4-methyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate.

Molecular Properties

Compound Name(2-methylcyclohexyl) 4-methyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate
PubChem CID22044374
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(2-methylcyclohexyl) 4-methyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate
SMILESCC1CCCCC1OC(=O)C1CC23OC2(CC1C)O3
InChIInChI=1S/C15H22O4/c1-9-5-3-4-6-12(9)17-13(16)11-8-15-14(18-15,19-15)7-10(11)2/h9-12H,3-8H2,1-2H3
InChIKeyQIZQEJYUMCUWBP-UHFFFAOYSA-N
XLogP2.61
TPSA51.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methylcyclohexyl) 4-methyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate?
The IUPAC name of (2-methylcyclohexyl) 4-methyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate (CID 22044374) is (2-methylcyclohexyl) 4-methyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate.
What is the SMILES notation for (2-methylcyclohexyl) 4-methyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate?
The canonical SMILES for (2-methylcyclohexyl) 4-methyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate is CC1CCCCC1OC(=O)C1CC23OC2(CC1C)O3.
What is the InChIKey of (2-methylcyclohexyl) 4-methyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate?
The InChIKey is QIZQEJYUMCUWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-9-5-3-4-6-12(9)17-13(16)11-8-15-14(18-15,19-15)7-10(11)2/h9-12H,3-8H2,1-2H3.
What are the key properties of (2-methylcyclohexyl) 4-methyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate?
(2-methylcyclohexyl) 4-methyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate has a molecular weight of 266.34 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylcyclohexyl) 4-methyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate is sourced from PubChem (CID 22044374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).