ethyl 2-methoxycyclohepta-2,4,6-triene-1-carboxylate

C11H14O3 — CID 12951458

IUPACethyl 2-methoxycyclohepta-2,4,6-triene-1-carboxylate
SMILESCCOC(=O)C1C=CC=CC=C1OC
InChIInChI=1S/C11H14O3/c1-3-14-11(12)9-7-5-4-6-8-10(9)13-2/h4-9H,3H2,1-2H3
InChIKeyUENZIZZKSMKWOI-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.82
Rot. Bonds3

About ethyl 2-methoxycyclohepta-2,4,6-triene-1-carboxylate

ethyl 2-methoxycyclohepta-2,4,6-triene-1-carboxylate (PubChem CID 12951458) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is ethyl 2-methoxycyclohepta-2,4,6-triene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-methoxycyclohepta-2,4,6-triene-1-carboxylate
PubChem CID12951458
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Nameethyl 2-methoxycyclohepta-2,4,6-triene-1-carboxylate
SMILESCCOC(=O)C1C=CC=CC=C1OC
InChIInChI=1S/C11H14O3/c1-3-14-11(12)9-7-5-4-6-8-10(9)13-2/h4-9H,3H2,1-2H3
InChIKeyUENZIZZKSMKWOI-UHFFFAOYSA-N
XLogP1.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

dipropyl cyclohepta-2,4,6-triene-1,2-dicarboxylate
CID 66809399
ethyl cycloprop-2-ene-1-carboxylate
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CID 12580813
ethyl 4-methyl-3H-pyrrole-3-carboxylate
CID 45090136
ethyl (1R)-cyclohexa-2,4-diene-1-carboxylate
CID 142951121
diethyl (2S,3S)-oxirane-2,3-dicarboxylate
CID 7021072
diethyl pyrrolidine-2,5-dicarboxylate
CID 13228037
ethyl 2-(2-phenylethyl)cycloprop-2-ene-1-carboxylate
CID 155273719
ethyl 2-amino-8aH-cyclohepta[b]thiophene-3-carboxylate
CID 87458238
ethyl 2-cyclobutylcycloprop-2-ene-1-carboxylate
CID 122219635
ethyl 4H-chromene-4-carboxylate
CID 91620312
ethyl 2-(6-methoxyiminocyclohexa-2,4-dien-1-yl)acetate
CID 152509267

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methoxycyclohepta-2,4,6-triene-1-carboxylate?
The IUPAC name of ethyl 2-methoxycyclohepta-2,4,6-triene-1-carboxylate (CID 12951458) is ethyl 2-methoxycyclohepta-2,4,6-triene-1-carboxylate.
What is the SMILES notation for ethyl 2-methoxycyclohepta-2,4,6-triene-1-carboxylate?
The canonical SMILES for ethyl 2-methoxycyclohepta-2,4,6-triene-1-carboxylate is CCOC(=O)C1C=CC=CC=C1OC.
What is the InChIKey of ethyl 2-methoxycyclohepta-2,4,6-triene-1-carboxylate?
The InChIKey is UENZIZZKSMKWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-3-14-11(12)9-7-5-4-6-8-10(9)13-2/h4-9H,3H2,1-2H3.
What are the key properties of ethyl 2-methoxycyclohepta-2,4,6-triene-1-carboxylate?
ethyl 2-methoxycyclohepta-2,4,6-triene-1-carboxylate has a molecular weight of 194.23 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methoxycyclohepta-2,4,6-triene-1-carboxylate is sourced from PubChem (CID 12951458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).