ethyl 2-(3-methoxycyclohexa-2,4-dien-1-yl)oxy-2-methylpropanoate

C13H20O4 — CID 70247190

IUPACethyl 2-(3-methoxycyclohexa-2,4-dien-1-yl)oxy-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)OC1C=C(OC)C=CC1
InChIInChI=1S/C13H20O4/c1-5-16-12(14)13(2,3)17-11-8-6-7-10(9-11)15-4/h6-7,9,11H,5,8H2,1-4H3
InChIKeyLLVPUOJJRUIHHK-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.20
Rot. Bonds5

About ethyl 2-(3-methoxycyclohexa-2,4-dien-1-yl)oxy-2-methylpropanoate

ethyl 2-(3-methoxycyclohexa-2,4-dien-1-yl)oxy-2-methylpropanoate (PubChem CID 70247190) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is ethyl 2-(3-methoxycyclohexa-2,4-dien-1-yl)oxy-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-(3-methoxycyclohexa-2,4-dien-1-yl)oxy-2-methylpropanoate
PubChem CID70247190
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Nameethyl 2-(3-methoxycyclohexa-2,4-dien-1-yl)oxy-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)OC1C=C(OC)C=CC1
InChIInChI=1S/C13H20O4/c1-5-16-12(14)13(2,3)17-11-8-6-7-10(9-11)15-4/h6-7,9,11H,5,8H2,1-4H3
InChIKeyLLVPUOJJRUIHHK-UHFFFAOYSA-N
XLogP2.20
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methoxycyclohexa-2,4-dien-1-yl)oxy-2-methylpropanoate?
The IUPAC name of ethyl 2-(3-methoxycyclohexa-2,4-dien-1-yl)oxy-2-methylpropanoate (CID 70247190) is ethyl 2-(3-methoxycyclohexa-2,4-dien-1-yl)oxy-2-methylpropanoate.
What is the SMILES notation for ethyl 2-(3-methoxycyclohexa-2,4-dien-1-yl)oxy-2-methylpropanoate?
The canonical SMILES for ethyl 2-(3-methoxycyclohexa-2,4-dien-1-yl)oxy-2-methylpropanoate is CCOC(=O)C(C)(C)OC1C=C(OC)C=CC1.
What is the InChIKey of ethyl 2-(3-methoxycyclohexa-2,4-dien-1-yl)oxy-2-methylpropanoate?
The InChIKey is LLVPUOJJRUIHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-5-16-12(14)13(2,3)17-11-8-6-7-10(9-11)15-4/h6-7,9,11H,5,8H2,1-4H3.
What are the key properties of ethyl 2-(3-methoxycyclohexa-2,4-dien-1-yl)oxy-2-methylpropanoate?
ethyl 2-(3-methoxycyclohexa-2,4-dien-1-yl)oxy-2-methylpropanoate has a molecular weight of 240.30 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methoxycyclohexa-2,4-dien-1-yl)oxy-2-methylpropanoate is sourced from PubChem (CID 70247190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).