methyl 5-(acetyloxymethyl)-2-chloro-4-ethylcyclohepta-1,4,6-triene-1-carboxylate

C14H17ClO4 — CID 143856500

IUPACmethyl 5-(acetyloxymethyl)-2-chloro-4-ethylcyclohepta-1,4,6-triene-1-carboxylate
SMILESCCC1=C(COC(C)=O)C=CC(C(=O)OC)=C(Cl)C1
InChIInChI=1S/C14H17ClO4/c1-4-10-7-13(15)12(14(17)18-3)6-5-11(10)8-19-9(2)16/h5-6H,4,7-8H2,1-3H3
InChIKeyQZYWWTWPRVQNED-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.88
Rot. Bonds4

About methyl 5-(acetyloxymethyl)-2-chloro-4-ethylcyclohepta-1,4,6-triene-1-carboxylate

methyl 5-(acetyloxymethyl)-2-chloro-4-ethylcyclohepta-1,4,6-triene-1-carboxylate (PubChem CID 143856500) has the molecular formula C14H17ClO4 and a molecular weight of 284.74 g/mol. Its IUPAC name is methyl 5-(acetyloxymethyl)-2-chloro-4-ethylcyclohepta-1,4,6-triene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-(acetyloxymethyl)-2-chloro-4-ethylcyclohepta-1,4,6-triene-1-carboxylate
PubChem CID143856500
Molecular FormulaC14H17ClO4
Molecular Weight284.74 g/mol
Exact Mass284.08
IUPAC Namemethyl 5-(acetyloxymethyl)-2-chloro-4-ethylcyclohepta-1,4,6-triene-1-carboxylate
SMILESCCC1=C(COC(C)=O)C=CC(C(=O)OC)=C(Cl)C1
InChIInChI=1S/C14H17ClO4/c1-4-10-7-13(15)12(14(17)18-3)6-5-11(10)8-19-9(2)16/h5-6H,4,7-8H2,1-3H3
InChIKeyQZYWWTWPRVQNED-UHFFFAOYSA-N
XLogP2.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(acetyloxymethyl)-2-chloro-4-ethylcyclohepta-1,4,6-triene-1-carboxylate?
The IUPAC name of methyl 5-(acetyloxymethyl)-2-chloro-4-ethylcyclohepta-1,4,6-triene-1-carboxylate (CID 143856500) is methyl 5-(acetyloxymethyl)-2-chloro-4-ethylcyclohepta-1,4,6-triene-1-carboxylate.
What is the SMILES notation for methyl 5-(acetyloxymethyl)-2-chloro-4-ethylcyclohepta-1,4,6-triene-1-carboxylate?
The canonical SMILES for methyl 5-(acetyloxymethyl)-2-chloro-4-ethylcyclohepta-1,4,6-triene-1-carboxylate is CCC1=C(COC(C)=O)C=CC(C(=O)OC)=C(Cl)C1.
What is the InChIKey of methyl 5-(acetyloxymethyl)-2-chloro-4-ethylcyclohepta-1,4,6-triene-1-carboxylate?
The InChIKey is QZYWWTWPRVQNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO4/c1-4-10-7-13(15)12(14(17)18-3)6-5-11(10)8-19-9(2)16/h5-6H,4,7-8H2,1-3H3.
What are the key properties of methyl 5-(acetyloxymethyl)-2-chloro-4-ethylcyclohepta-1,4,6-triene-1-carboxylate?
methyl 5-(acetyloxymethyl)-2-chloro-4-ethylcyclohepta-1,4,6-triene-1-carboxylate has a molecular weight of 284.74 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(acetyloxymethyl)-2-chloro-4-ethylcyclohepta-1,4,6-triene-1-carboxylate is sourced from PubChem (CID 143856500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).