(7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl) 4-methylbenzoate

C18H18O3 — CID 171426443

IUPAC(7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl) 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2cc(C(C)C)cccc2=O)cc1
InChIInChI=1S/C18H18O3/c1-12(2)15-5-4-6-16(19)17(11-15)21-18(20)14-9-7-13(3)8-10-14/h4-12H,1-3H3
InChIKeyINNNMTQTERKBHZ-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.70
Rot. Bonds3

About (7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl) 4-methylbenzoate

(7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl) 4-methylbenzoate (PubChem CID 171426443) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is (7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl) 4-methylbenzoate.

Molecular Properties

Compound Name(7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl) 4-methylbenzoate
PubChem CID171426443
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name(7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl) 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2cc(C(C)C)cccc2=O)cc1
InChIInChI=1S/C18H18O3/c1-12(2)15-5-4-6-16(19)17(11-15)21-18(20)14-9-7-13(3)8-10-14/h4-12H,1-3H3
InChIKeyINNNMTQTERKBHZ-UHFFFAOYSA-N
XLogP3.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl) 4-methylbenzoate?
The IUPAC name of (7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl) 4-methylbenzoate (CID 171426443) is (7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl) 4-methylbenzoate.
What is the SMILES notation for (7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl) 4-methylbenzoate?
The canonical SMILES for (7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl) 4-methylbenzoate is Cc1ccc(C(=O)Oc2cc(C(C)C)cccc2=O)cc1.
What is the InChIKey of (7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl) 4-methylbenzoate?
The InChIKey is INNNMTQTERKBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-12(2)15-5-4-6-16(19)17(11-15)21-18(20)14-9-7-13(3)8-10-14/h4-12H,1-3H3.
What are the key properties of (7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl) 4-methylbenzoate?
(7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl) 4-methylbenzoate has a molecular weight of 282.34 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl) 4-methylbenzoate is sourced from PubChem (CID 171426443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).