ethyl 6-methoxy-6-propanoylcyclohexa-2,4-diene-1-carboxylate

C13H18O4 — CID 141402388

IUPACethyl 6-methoxy-6-propanoylcyclohexa-2,4-diene-1-carboxylate
SMILESCCOC(=O)C1C=CC=CC1(OC)C(=O)CC
InChIInChI=1S/C13H18O4/c1-4-11(14)13(16-3)9-7-6-8-10(13)12(15)17-5-2/h6-10H,4-5H2,1-3H3
InChIKeyBOKIUNODNZKMGA-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.66
Rot. Bonds5

About ethyl 6-methoxy-6-propanoylcyclohexa-2,4-diene-1-carboxylate

ethyl 6-methoxy-6-propanoylcyclohexa-2,4-diene-1-carboxylate (PubChem CID 141402388) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is ethyl 6-methoxy-6-propanoylcyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-methoxy-6-propanoylcyclohexa-2,4-diene-1-carboxylate
PubChem CID141402388
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Nameethyl 6-methoxy-6-propanoylcyclohexa-2,4-diene-1-carboxylate
SMILESCCOC(=O)C1C=CC=CC1(OC)C(=O)CC
InChIInChI=1S/C13H18O4/c1-4-11(14)13(16-3)9-7-6-8-10(13)12(15)17-5-2/h6-10H,4-5H2,1-3H3
InChIKeyBOKIUNODNZKMGA-UHFFFAOYSA-N
XLogP1.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-methoxy-6-propanoylcyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of ethyl 6-methoxy-6-propanoylcyclohexa-2,4-diene-1-carboxylate (CID 141402388) is ethyl 6-methoxy-6-propanoylcyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for ethyl 6-methoxy-6-propanoylcyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for ethyl 6-methoxy-6-propanoylcyclohexa-2,4-diene-1-carboxylate is CCOC(=O)C1C=CC=CC1(OC)C(=O)CC.
What is the InChIKey of ethyl 6-methoxy-6-propanoylcyclohexa-2,4-diene-1-carboxylate?
The InChIKey is BOKIUNODNZKMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-4-11(14)13(16-3)9-7-6-8-10(13)12(15)17-5-2/h6-10H,4-5H2,1-3H3.
What are the key properties of ethyl 6-methoxy-6-propanoylcyclohexa-2,4-diene-1-carboxylate?
ethyl 6-methoxy-6-propanoylcyclohexa-2,4-diene-1-carboxylate has a molecular weight of 238.28 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methoxy-6-propanoylcyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 141402388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).