ethyl 5-(4-ethylphenyl)cyclohepta-1,4,6-triene-1-carboxylate

C18H20O2 — CID 143394539

IUPACethyl 5-(4-ethylphenyl)cyclohepta-1,4,6-triene-1-carboxylate
SMILESCCOC(=O)C1=CCC=C(c2ccc(CC)cc2)C=C1
InChIInChI=1S/C18H20O2/c1-3-14-8-10-16(11-9-14)15-6-5-7-17(13-12-15)18(19)20-4-2/h6-13H,3-5H2,1-2H3
InChIKeyHXHQEHSIOIHYLL-UHFFFAOYSA-N
MW268.36 g/mol
LogP4.08
Rot. Bonds4

About ethyl 5-(4-ethylphenyl)cyclohepta-1,4,6-triene-1-carboxylate

ethyl 5-(4-ethylphenyl)cyclohepta-1,4,6-triene-1-carboxylate (PubChem CID 143394539) has the molecular formula C18H20O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is ethyl 5-(4-ethylphenyl)cyclohepta-1,4,6-triene-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-ethylphenyl)cyclohepta-1,4,6-triene-1-carboxylate
PubChem CID143394539
Molecular FormulaC18H20O2
Molecular Weight268.36 g/mol
Exact Mass268.15
IUPAC Nameethyl 5-(4-ethylphenyl)cyclohepta-1,4,6-triene-1-carboxylate
SMILESCCOC(=O)C1=CCC=C(c2ccc(CC)cc2)C=C1
InChIInChI=1S/C18H20O2/c1-3-14-8-10-16(11-9-14)15-6-5-7-17(13-12-15)18(19)20-4-2/h6-13H,3-5H2,1-2H3
InChIKeyHXHQEHSIOIHYLL-UHFFFAOYSA-N
XLogP4.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 5-(4-cyclohepta-1,4,6-trien-1-ylphenyl)-4-oxopentanoate
CID 137397198
ethyl 4-iminocyclohexa-1,5-diene-1-carboxylate
CID 142650575
ethyl 4-[2-(4-ethylphenyl)acetyl]piperazine-1-carboxylate
CID 99623799
ethyl (2R)-5-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-methylpentanoate
CID 126672031
ethyl 4-[(4-methylphenyl)methyl]benzoate
CID 53487512
ethyl 5-(4-ethylphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112685410
ethyl 4-[3-(4-ethylphenyl)-5-iodophenyl]benzoate
CID 126752162
diethyl 4H-selenopyran-2,6-dicarboxylate
CID 10661071
3-(4-ethylphenyl)cyclohepta-1,3,5-triene
CID 143911712
ethyl 3-(4-ethylphenyl)-1,2-oxazole-4-carboxylate
CID 867446
ethyl 2-[(4-ethylphenyl)methyl-propan-2-ylamino]acetate
CID 62028710
4-bromothiophene-2-carbaldehyde;ethyl 5-(methylaminomethyl)cyclohepta-1,4,6-triene-1-carboxylate
CID 142859148

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-ethylphenyl)cyclohepta-1,4,6-triene-1-carboxylate?
The IUPAC name of ethyl 5-(4-ethylphenyl)cyclohepta-1,4,6-triene-1-carboxylate (CID 143394539) is ethyl 5-(4-ethylphenyl)cyclohepta-1,4,6-triene-1-carboxylate.
What is the SMILES notation for ethyl 5-(4-ethylphenyl)cyclohepta-1,4,6-triene-1-carboxylate?
The canonical SMILES for ethyl 5-(4-ethylphenyl)cyclohepta-1,4,6-triene-1-carboxylate is CCOC(=O)C1=CCC=C(c2ccc(CC)cc2)C=C1.
What is the InChIKey of ethyl 5-(4-ethylphenyl)cyclohepta-1,4,6-triene-1-carboxylate?
The InChIKey is HXHQEHSIOIHYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2/c1-3-14-8-10-16(11-9-14)15-6-5-7-17(13-12-15)18(19)20-4-2/h6-13H,3-5H2,1-2H3.
What are the key properties of ethyl 5-(4-ethylphenyl)cyclohepta-1,4,6-triene-1-carboxylate?
ethyl 5-(4-ethylphenyl)cyclohepta-1,4,6-triene-1-carboxylate has a molecular weight of 268.36 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-ethylphenyl)cyclohepta-1,4,6-triene-1-carboxylate is sourced from PubChem (CID 143394539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).