(1-ethylcyclohexyl) 6-methyl-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate

C22H32O5 — CID 20603609

IUPAC(1-ethylcyclohexyl) 6-methyl-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCC1(OC(=O)C2CC3CC2C(C)C3C2C(=O)OC(=O)C2C)CCCCC1
InChIInChI=1S/C22H32O5/c1-4-22(8-6-5-7-9-22)27-20(24)16-11-14-10-15(16)12(2)17(14)18-13(3)19(23)26-21(18)25/h12-18H,4-11H2,1-3H3
InChIKeyMMLPHJSXQFYGMN-UHFFFAOYSA-N
MW376.49 g/mol
LogP3.89
Rot. Bonds4

About (1-ethylcyclohexyl) 6-methyl-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate

(1-ethylcyclohexyl) 6-methyl-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 20603609) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is (1-ethylcyclohexyl) 6-methyl-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(1-ethylcyclohexyl) 6-methyl-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID20603609
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name(1-ethylcyclohexyl) 6-methyl-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCC1(OC(=O)C2CC3CC2C(C)C3C2C(=O)OC(=O)C2C)CCCCC1
InChIInChI=1S/C22H32O5/c1-4-22(8-6-5-7-9-22)27-20(24)16-11-14-10-15(16)12(2)17(14)18-13(3)19(23)26-21(18)25/h12-18H,4-11H2,1-3H3
InChIKeyMMLPHJSXQFYGMN-UHFFFAOYSA-N
XLogP3.89
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclohexyl) 6-methyl-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (1-ethylcyclohexyl) 6-methyl-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate (CID 20603609) is (1-ethylcyclohexyl) 6-methyl-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (1-ethylcyclohexyl) 6-methyl-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (1-ethylcyclohexyl) 6-methyl-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate is CCC1(OC(=O)C2CC3CC2C(C)C3C2C(=O)OC(=O)C2C)CCCCC1.
What is the InChIKey of (1-ethylcyclohexyl) 6-methyl-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is MMLPHJSXQFYGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O5/c1-4-22(8-6-5-7-9-22)27-20(24)16-11-14-10-15(16)12(2)17(14)18-13(3)19(23)26-21(18)25/h12-18H,4-11H2,1-3H3.
What are the key properties of (1-ethylcyclohexyl) 6-methyl-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate?
(1-ethylcyclohexyl) 6-methyl-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 376.49 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclohexyl) 6-methyl-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 20603609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).