methyl 4-(4-acetylcyclohexa-1,3-dien-1-yl)cyclohepta-1,3-diene-1-carboxylate

C17H20O3 — CID 138657175

IUPACmethyl 4-(4-acetylcyclohexa-1,3-dien-1-yl)cyclohepta-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=C(C2=CC=C(C(C)=O)CC2)CCC1
InChIInChI=1S/C17H20O3/c1-12(18)13-6-8-15(9-7-13)14-4-3-5-16(11-10-14)17(19)20-2/h6,8,10-11H,3-5,7,9H2,1-2H3
InChIKeyBWJXPJKHURVJJD-UHFFFAOYSA-N
MW272.34 g/mol
LogP3.43
Rot. Bonds3

About methyl 4-(4-acetylcyclohexa-1,3-dien-1-yl)cyclohepta-1,3-diene-1-carboxylate

methyl 4-(4-acetylcyclohexa-1,3-dien-1-yl)cyclohepta-1,3-diene-1-carboxylate (PubChem CID 138657175) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is methyl 4-(4-acetylcyclohexa-1,3-dien-1-yl)cyclohepta-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-acetylcyclohexa-1,3-dien-1-yl)cyclohepta-1,3-diene-1-carboxylate
PubChem CID138657175
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Namemethyl 4-(4-acetylcyclohexa-1,3-dien-1-yl)cyclohepta-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=C(C2=CC=C(C(C)=O)CC2)CCC1
InChIInChI=1S/C17H20O3/c1-12(18)13-6-8-15(9-7-13)14-4-3-5-16(11-10-14)17(19)20-2/h6,8,10-11H,3-5,7,9H2,1-2H3
InChIKeyBWJXPJKHURVJJD-UHFFFAOYSA-N
XLogP3.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-acetylcyclohexa-1,3-dien-1-yl)cyclohepta-1,3-diene-1-carboxylate?
The IUPAC name of methyl 4-(4-acetylcyclohexa-1,3-dien-1-yl)cyclohepta-1,3-diene-1-carboxylate (CID 138657175) is methyl 4-(4-acetylcyclohexa-1,3-dien-1-yl)cyclohepta-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 4-(4-acetylcyclohexa-1,3-dien-1-yl)cyclohepta-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 4-(4-acetylcyclohexa-1,3-dien-1-yl)cyclohepta-1,3-diene-1-carboxylate is COC(=O)C1=CC=C(C2=CC=C(C(C)=O)CC2)CCC1.
What is the InChIKey of methyl 4-(4-acetylcyclohexa-1,3-dien-1-yl)cyclohepta-1,3-diene-1-carboxylate?
The InChIKey is BWJXPJKHURVJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3/c1-12(18)13-6-8-15(9-7-13)14-4-3-5-16(11-10-14)17(19)20-2/h6,8,10-11H,3-5,7,9H2,1-2H3.
What are the key properties of methyl 4-(4-acetylcyclohexa-1,3-dien-1-yl)cyclohepta-1,3-diene-1-carboxylate?
methyl 4-(4-acetylcyclohexa-1,3-dien-1-yl)cyclohepta-1,3-diene-1-carboxylate has a molecular weight of 272.34 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-acetylcyclohexa-1,3-dien-1-yl)cyclohepta-1,3-diene-1-carboxylate is sourced from PubChem (CID 138657175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).