methyl 1,4,4,5,6-pentadeuterio-6-methyl-5-phenylcyclohex-2-ene-1-carboxylate

C15H18O2 — CID 170988116

IUPACmethyl 1,4,4,5,6-pentadeuterio-6-methyl-5-phenylcyclohex-2-ene-1-carboxylate
SMILES[2H]C1([2H])C=CC([2H])(C(=O)OC)C([2H])(C)C1([2H])c1ccccc1
InChIInChI=1S/C15H18O2/c1-11-13(12-7-4-3-5-8-12)9-6-10-14(11)15(16)17-2/h3-8,10-11,13-14H,9H2,1-2H3/i9D2,11D,13D,14D
InChIKeyHZOSAGABBBQBDX-SCFOYAGASA-N
MW235.34 g/mol
LogP3.16
Rot. Bonds2

About methyl 1,4,4,5,6-pentadeuterio-6-methyl-5-phenylcyclohex-2-ene-1-carboxylate

methyl 1,4,4,5,6-pentadeuterio-6-methyl-5-phenylcyclohex-2-ene-1-carboxylate (PubChem CID 170988116) has the molecular formula C15H18O2 and a molecular weight of 235.34 g/mol. Its IUPAC name is methyl 1,4,4,5,6-pentadeuterio-6-methyl-5-phenylcyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1,4,4,5,6-pentadeuterio-6-methyl-5-phenylcyclohex-2-ene-1-carboxylate
PubChem CID170988116
Molecular FormulaC15H18O2
Molecular Weight235.34 g/mol
Exact Mass235.16
IUPAC Namemethyl 1,4,4,5,6-pentadeuterio-6-methyl-5-phenylcyclohex-2-ene-1-carboxylate
SMILES[2H]C1([2H])C=CC([2H])(C(=O)OC)C([2H])(C)C1([2H])c1ccccc1
InChIInChI=1S/C15H18O2/c1-11-13(12-7-4-3-5-8-12)9-6-10-14(11)15(16)17-2/h3-8,10-11,13-14H,9H2,1-2H3/i9D2,11D,13D,14D
InChIKeyHZOSAGABBBQBDX-SCFOYAGASA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.34
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1,4,4,5,6-pentadeuterio-6-methyl-5-phenylcyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl 1,4,4,5,6-pentadeuterio-6-methyl-5-phenylcyclohex-2-ene-1-carboxylate (CID 170988116) is methyl 1,4,4,5,6-pentadeuterio-6-methyl-5-phenylcyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl 1,4,4,5,6-pentadeuterio-6-methyl-5-phenylcyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl 1,4,4,5,6-pentadeuterio-6-methyl-5-phenylcyclohex-2-ene-1-carboxylate is [2H]C1([2H])C=CC([2H])(C(=O)OC)C([2H])(C)C1([2H])c1ccccc1.
What is the InChIKey of methyl 1,4,4,5,6-pentadeuterio-6-methyl-5-phenylcyclohex-2-ene-1-carboxylate?
The InChIKey is HZOSAGABBBQBDX-SCFOYAGASA-N. The full InChI is InChI=1S/C15H18O2/c1-11-13(12-7-4-3-5-8-12)9-6-10-14(11)15(16)17-2/h3-8,10-11,13-14H,9H2,1-2H3/i9D2,11D,13D,14D.
What are the key properties of methyl 1,4,4,5,6-pentadeuterio-6-methyl-5-phenylcyclohex-2-ene-1-carboxylate?
methyl 1,4,4,5,6-pentadeuterio-6-methyl-5-phenylcyclohex-2-ene-1-carboxylate has a molecular weight of 235.34 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,4,4,5,6-pentadeuterio-6-methyl-5-phenylcyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 170988116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).