methyl 2,3,3,4,5,6,6-heptamethylcyclohexa-1,4-diene-1-carboxylate

C15H24O2 — CID 71187094

IUPACmethyl 2,3,3,4,5,6,6-heptamethylcyclohexa-1,4-diene-1-carboxylate
SMILESCOC(=O)C1=C(C)C(C)(C)C(C)=C(C)C1(C)C
InChIInChI=1S/C15H24O2/c1-9-10(2)15(6,7)12(13(16)17-8)11(3)14(9,4)5/h1-8H3
InChIKeyPZDYBUJOYNHKDC-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.88
Rot. Bonds1

About methyl 2,3,3,4,5,6,6-heptamethylcyclohexa-1,4-diene-1-carboxylate

methyl 2,3,3,4,5,6,6-heptamethylcyclohexa-1,4-diene-1-carboxylate (PubChem CID 71187094) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is methyl 2,3,3,4,5,6,6-heptamethylcyclohexa-1,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,3,3,4,5,6,6-heptamethylcyclohexa-1,4-diene-1-carboxylate
PubChem CID71187094
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Namemethyl 2,3,3,4,5,6,6-heptamethylcyclohexa-1,4-diene-1-carboxylate
SMILESCOC(=O)C1=C(C)C(C)(C)C(C)=C(C)C1(C)C
InChIInChI=1S/C15H24O2/c1-9-10(2)15(6,7)12(13(16)17-8)11(3)14(9,4)5/h1-8H3
InChIKeyPZDYBUJOYNHKDC-UHFFFAOYSA-N
XLogP3.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.88
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 2,3,3,4,5,6,6-heptamethylcyclohexa-1,4-diene-1-carboxylate?
The IUPAC name of methyl 2,3,3,4,5,6,6-heptamethylcyclohexa-1,4-diene-1-carboxylate (CID 71187094) is methyl 2,3,3,4,5,6,6-heptamethylcyclohexa-1,4-diene-1-carboxylate.
What is the SMILES notation for methyl 2,3,3,4,5,6,6-heptamethylcyclohexa-1,4-diene-1-carboxylate?
The canonical SMILES for methyl 2,3,3,4,5,6,6-heptamethylcyclohexa-1,4-diene-1-carboxylate is COC(=O)C1=C(C)C(C)(C)C(C)=C(C)C1(C)C.
What is the InChIKey of methyl 2,3,3,4,5,6,6-heptamethylcyclohexa-1,4-diene-1-carboxylate?
The InChIKey is PZDYBUJOYNHKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-9-10(2)15(6,7)12(13(16)17-8)11(3)14(9,4)5/h1-8H3.
What are the key properties of methyl 2,3,3,4,5,6,6-heptamethylcyclohexa-1,4-diene-1-carboxylate?
methyl 2,3,3,4,5,6,6-heptamethylcyclohexa-1,4-diene-1-carboxylate has a molecular weight of 236.35 g/mol, XLogP of 3.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,3,4,5,6,6-heptamethylcyclohexa-1,4-diene-1-carboxylate is sourced from PubChem (CID 71187094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).