methyl 2-ethoxy-3-(4-hydroxycyclohepta-1,3,5-trien-1-yl)propanoate

C13H18O4 — CID 142013473

IUPACmethyl 2-ethoxy-3-(4-hydroxycyclohepta-1,3,5-trien-1-yl)propanoate
SMILESCCOC(CC1=CC=C(O)C=CC1)C(=O)OC
InChIInChI=1S/C13H18O4/c1-3-17-12(13(15)16-2)9-10-5-4-6-11(14)8-7-10/h4,6-8,12,14H,3,5,9H2,1-2H3
InChIKeySUEUWPBYCCKQSW-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.28
Rot. Bonds5

About methyl 2-ethoxy-3-(4-hydroxycyclohepta-1,3,5-trien-1-yl)propanoate

methyl 2-ethoxy-3-(4-hydroxycyclohepta-1,3,5-trien-1-yl)propanoate (PubChem CID 142013473) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is methyl 2-ethoxy-3-(4-hydroxycyclohepta-1,3,5-trien-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-ethoxy-3-(4-hydroxycyclohepta-1,3,5-trien-1-yl)propanoate
PubChem CID142013473
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namemethyl 2-ethoxy-3-(4-hydroxycyclohepta-1,3,5-trien-1-yl)propanoate
SMILESCCOC(CC1=CC=C(O)C=CC1)C(=O)OC
InChIInChI=1S/C13H18O4/c1-3-17-12(13(15)16-2)9-10-5-4-6-11(14)8-7-10/h4,6-8,12,14H,3,5,9H2,1-2H3
InChIKeySUEUWPBYCCKQSW-UHFFFAOYSA-N
XLogP2.28
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-ethoxy-3-(4-hydroxycyclohepta-1,3,5-trien-1-yl)propanoate?
The IUPAC name of methyl 2-ethoxy-3-(4-hydroxycyclohepta-1,3,5-trien-1-yl)propanoate (CID 142013473) is methyl 2-ethoxy-3-(4-hydroxycyclohepta-1,3,5-trien-1-yl)propanoate.
What is the SMILES notation for methyl 2-ethoxy-3-(4-hydroxycyclohepta-1,3,5-trien-1-yl)propanoate?
The canonical SMILES for methyl 2-ethoxy-3-(4-hydroxycyclohepta-1,3,5-trien-1-yl)propanoate is CCOC(CC1=CC=C(O)C=CC1)C(=O)OC.
What is the InChIKey of methyl 2-ethoxy-3-(4-hydroxycyclohepta-1,3,5-trien-1-yl)propanoate?
The InChIKey is SUEUWPBYCCKQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-3-17-12(13(15)16-2)9-10-5-4-6-11(14)8-7-10/h4,6-8,12,14H,3,5,9H2,1-2H3.
What are the key properties of methyl 2-ethoxy-3-(4-hydroxycyclohepta-1,3,5-trien-1-yl)propanoate?
methyl 2-ethoxy-3-(4-hydroxycyclohepta-1,3,5-trien-1-yl)propanoate has a molecular weight of 238.28 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethoxy-3-(4-hydroxycyclohepta-1,3,5-trien-1-yl)propanoate is sourced from PubChem (CID 142013473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).