(4,5-dimethylcyclohex-2-ene-1-carbonyl) 4,5-dimethylcyclohex-2-ene-1-carboxylate

C18H26O3 — CID 141160090

IUPAC(4,5-dimethylcyclohex-2-ene-1-carbonyl) 4,5-dimethylcyclohex-2-ene-1-carboxylate
SMILESCC1C=CC(C(=O)OC(=O)C2C=CC(C)C(C)C2)CC1C
InChIInChI=1S/C18H26O3/c1-11-5-7-15(9-13(11)3)17(19)21-18(20)16-8-6-12(2)14(4)10-16/h5-8,11-16H,9-10H2,1-4H3
InChIKeyMAHARIFXWJDCBA-UHFFFAOYSA-N
MW290.40 g/mol
LogP3.75
Rot. Bonds2

About (4,5-dimethylcyclohex-2-ene-1-carbonyl) 4,5-dimethylcyclohex-2-ene-1-carboxylate

(4,5-dimethylcyclohex-2-ene-1-carbonyl) 4,5-dimethylcyclohex-2-ene-1-carboxylate (PubChem CID 141160090) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is (4,5-dimethylcyclohex-2-ene-1-carbonyl) 4,5-dimethylcyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Name(4,5-dimethylcyclohex-2-ene-1-carbonyl) 4,5-dimethylcyclohex-2-ene-1-carboxylate
PubChem CID141160090
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name(4,5-dimethylcyclohex-2-ene-1-carbonyl) 4,5-dimethylcyclohex-2-ene-1-carboxylate
SMILESCC1C=CC(C(=O)OC(=O)C2C=CC(C)C(C)C2)CC1C
InChIInChI=1S/C18H26O3/c1-11-5-7-15(9-13(11)3)17(19)21-18(20)16-8-6-12(2)14(4)10-16/h5-8,11-16H,9-10H2,1-4H3
InChIKeyMAHARIFXWJDCBA-UHFFFAOYSA-N
XLogP3.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4,5-dimethylcyclohex-2-ene-1-carbonyl) 4,5-dimethylcyclohex-2-ene-1-carboxylate?
The IUPAC name of (4,5-dimethylcyclohex-2-ene-1-carbonyl) 4,5-dimethylcyclohex-2-ene-1-carboxylate (CID 141160090) is (4,5-dimethylcyclohex-2-ene-1-carbonyl) 4,5-dimethylcyclohex-2-ene-1-carboxylate.
What is the SMILES notation for (4,5-dimethylcyclohex-2-ene-1-carbonyl) 4,5-dimethylcyclohex-2-ene-1-carboxylate?
The canonical SMILES for (4,5-dimethylcyclohex-2-ene-1-carbonyl) 4,5-dimethylcyclohex-2-ene-1-carboxylate is CC1C=CC(C(=O)OC(=O)C2C=CC(C)C(C)C2)CC1C.
What is the InChIKey of (4,5-dimethylcyclohex-2-ene-1-carbonyl) 4,5-dimethylcyclohex-2-ene-1-carboxylate?
The InChIKey is MAHARIFXWJDCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O3/c1-11-5-7-15(9-13(11)3)17(19)21-18(20)16-8-6-12(2)14(4)10-16/h5-8,11-16H,9-10H2,1-4H3.
What are the key properties of (4,5-dimethylcyclohex-2-ene-1-carbonyl) 4,5-dimethylcyclohex-2-ene-1-carboxylate?
(4,5-dimethylcyclohex-2-ene-1-carbonyl) 4,5-dimethylcyclohex-2-ene-1-carboxylate has a molecular weight of 290.40 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethylcyclohex-2-ene-1-carbonyl) 4,5-dimethylcyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 141160090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).