methyl 1-methoxy-2-(4-methylphenyl)cyclohexa-2,4-diene-1-carboxylate

C16H18O3 — CID 67884390

IUPACmethyl 1-methoxy-2-(4-methylphenyl)cyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1(OC)CC=CC=C1c1ccc(C)cc1
InChIInChI=1S/C16H18O3/c1-12-7-9-13(10-8-12)14-6-4-5-11-16(14,19-3)15(17)18-2/h4-10H,11H2,1-3H3
InChIKeyVPCAWYNQLCYJJG-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.90
Rot. Bonds3

About methyl 1-methoxy-2-(4-methylphenyl)cyclohexa-2,4-diene-1-carboxylate

methyl 1-methoxy-2-(4-methylphenyl)cyclohexa-2,4-diene-1-carboxylate (PubChem CID 67884390) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is methyl 1-methoxy-2-(4-methylphenyl)cyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-methoxy-2-(4-methylphenyl)cyclohexa-2,4-diene-1-carboxylate
PubChem CID67884390
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Namemethyl 1-methoxy-2-(4-methylphenyl)cyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1(OC)CC=CC=C1c1ccc(C)cc1
InChIInChI=1S/C16H18O3/c1-12-7-9-13(10-8-12)14-6-4-5-11-16(14,19-3)15(17)18-2/h4-10H,11H2,1-3H3
InChIKeyVPCAWYNQLCYJJG-UHFFFAOYSA-N
XLogP2.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-methoxy-2-(4-methylphenyl)cyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of methyl 1-methoxy-2-(4-methylphenyl)cyclohexa-2,4-diene-1-carboxylate (CID 67884390) is methyl 1-methoxy-2-(4-methylphenyl)cyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl 1-methoxy-2-(4-methylphenyl)cyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for methyl 1-methoxy-2-(4-methylphenyl)cyclohexa-2,4-diene-1-carboxylate is COC(=O)C1(OC)CC=CC=C1c1ccc(C)cc1.
What is the InChIKey of methyl 1-methoxy-2-(4-methylphenyl)cyclohexa-2,4-diene-1-carboxylate?
The InChIKey is VPCAWYNQLCYJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3/c1-12-7-9-13(10-8-12)14-6-4-5-11-16(14,19-3)15(17)18-2/h4-10H,11H2,1-3H3.
What are the key properties of methyl 1-methoxy-2-(4-methylphenyl)cyclohexa-2,4-diene-1-carboxylate?
methyl 1-methoxy-2-(4-methylphenyl)cyclohexa-2,4-diene-1-carboxylate has a molecular weight of 258.32 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methoxy-2-(4-methylphenyl)cyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 67884390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).