benzyl 3-ethoxy-5-methylcyclohexa-1,3-diene-1-carboxylate

C17H20O3 — CID 138483318

IUPACbenzyl 3-ethoxy-5-methylcyclohexa-1,3-diene-1-carboxylate
SMILESCCOC1=CC(C)CC(C(=O)OCc2ccccc2)=C1
InChIInChI=1S/C17H20O3/c1-3-19-16-10-13(2)9-15(11-16)17(18)20-12-14-7-5-4-6-8-14/h4-8,10-11,13H,3,9,12H2,1-2H3
InChIKeyWBIZMLRNLLSAOB-UHFFFAOYSA-N
MW272.34 g/mol
LogP3.62
Rot. Bonds5

About benzyl 3-ethoxy-5-methylcyclohexa-1,3-diene-1-carboxylate

benzyl 3-ethoxy-5-methylcyclohexa-1,3-diene-1-carboxylate (PubChem CID 138483318) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is benzyl 3-ethoxy-5-methylcyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-ethoxy-5-methylcyclohexa-1,3-diene-1-carboxylate
PubChem CID138483318
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Namebenzyl 3-ethoxy-5-methylcyclohexa-1,3-diene-1-carboxylate
SMILESCCOC1=CC(C)CC(C(=O)OCc2ccccc2)=C1
InChIInChI=1S/C17H20O3/c1-3-19-16-10-13(2)9-15(11-16)17(18)20-12-14-7-5-4-6-8-14/h4-8,10-11,13H,3,9,12H2,1-2H3
InChIKeyWBIZMLRNLLSAOB-UHFFFAOYSA-N
XLogP3.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-ethoxy-5-methylcyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of benzyl 3-ethoxy-5-methylcyclohexa-1,3-diene-1-carboxylate (CID 138483318) is benzyl 3-ethoxy-5-methylcyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for benzyl 3-ethoxy-5-methylcyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for benzyl 3-ethoxy-5-methylcyclohexa-1,3-diene-1-carboxylate is CCOC1=CC(C)CC(C(=O)OCc2ccccc2)=C1.
What is the InChIKey of benzyl 3-ethoxy-5-methylcyclohexa-1,3-diene-1-carboxylate?
The InChIKey is WBIZMLRNLLSAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3/c1-3-19-16-10-13(2)9-15(11-16)17(18)20-12-14-7-5-4-6-8-14/h4-8,10-11,13H,3,9,12H2,1-2H3.
What are the key properties of benzyl 3-ethoxy-5-methylcyclohexa-1,3-diene-1-carboxylate?
benzyl 3-ethoxy-5-methylcyclohexa-1,3-diene-1-carboxylate has a molecular weight of 272.34 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-ethoxy-5-methylcyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 138483318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).