(2-ethyl-6-methylcyclohexyl)oxymethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate

C19H30O3 — CID 89094104

IUPAC(2-ethyl-6-methylcyclohexyl)oxymethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCC1CCCC(C)C1OCOC(=O)C1(C)CC2C=CC1C2
InChIInChI=1S/C19H30O3/c1-4-15-7-5-6-13(2)17(15)21-12-22-18(20)19(3)11-14-8-9-16(19)10-14/h8-9,13-17H,4-7,10-12H2,1-3H3
InChIKeyNYEYDWNSDQKKMC-UHFFFAOYSA-N
MW306.45 g/mol
LogP4.32
Rot. Bonds5

About (2-ethyl-6-methylcyclohexyl)oxymethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate

(2-ethyl-6-methylcyclohexyl)oxymethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 89094104) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is (2-ethyl-6-methylcyclohexyl)oxymethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(2-ethyl-6-methylcyclohexyl)oxymethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID89094104
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name(2-ethyl-6-methylcyclohexyl)oxymethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCC1CCCC(C)C1OCOC(=O)C1(C)CC2C=CC1C2
InChIInChI=1S/C19H30O3/c1-4-15-7-5-6-13(2)17(15)21-12-22-18(20)19(3)11-14-8-9-16(19)10-14/h8-9,13-17H,4-7,10-12H2,1-3H3
InChIKeyNYEYDWNSDQKKMC-UHFFFAOYSA-N
XLogP4.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-6-methylcyclohexyl)oxymethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (2-ethyl-6-methylcyclohexyl)oxymethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 89094104) is (2-ethyl-6-methylcyclohexyl)oxymethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (2-ethyl-6-methylcyclohexyl)oxymethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (2-ethyl-6-methylcyclohexyl)oxymethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is CCC1CCCC(C)C1OCOC(=O)C1(C)CC2C=CC1C2.
What is the InChIKey of (2-ethyl-6-methylcyclohexyl)oxymethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is NYEYDWNSDQKKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3/c1-4-15-7-5-6-13(2)17(15)21-12-22-18(20)19(3)11-14-8-9-16(19)10-14/h8-9,13-17H,4-7,10-12H2,1-3H3.
What are the key properties of (2-ethyl-6-methylcyclohexyl)oxymethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
(2-ethyl-6-methylcyclohexyl)oxymethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 306.45 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-6-methylcyclohexyl)oxymethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 89094104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).