cyclohexyl 3-methyl-1-oxo-4H-isochromene-3-carboxylate

C17H20O4 — CID 55360247

IUPACcyclohexyl 3-methyl-1-oxo-4H-isochromene-3-carboxylate
SMILESCC1(C(=O)OC2CCCCC2)Cc2ccccc2C(=O)O1
InChIInChI=1S/C17H20O4/c1-17(16(19)20-13-8-3-2-4-9-13)11-12-7-5-6-10-14(12)15(18)21-17/h5-7,10,13H,2-4,8-9,11H2,1H3
InChIKeyPAGMSMBOMDNQBM-UHFFFAOYSA-N
MW288.34 g/mol
LogP3.03
Rot. Bonds2

About cyclohexyl 3-methyl-1-oxo-4H-isochromene-3-carboxylate

cyclohexyl 3-methyl-1-oxo-4H-isochromene-3-carboxylate (PubChem CID 55360247) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is cyclohexyl 3-methyl-1-oxo-4H-isochromene-3-carboxylate.

Molecular Properties

Compound Namecyclohexyl 3-methyl-1-oxo-4H-isochromene-3-carboxylate
PubChem CID55360247
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Namecyclohexyl 3-methyl-1-oxo-4H-isochromene-3-carboxylate
SMILESCC1(C(=O)OC2CCCCC2)Cc2ccccc2C(=O)O1
InChIInChI=1S/C17H20O4/c1-17(16(19)20-13-8-3-2-4-9-13)11-12-7-5-6-10-14(12)15(18)21-17/h5-7,10,13H,2-4,8-9,11H2,1H3
InChIKeyPAGMSMBOMDNQBM-UHFFFAOYSA-N
XLogP3.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 3-methyl-1-oxo-4H-isochromene-3-carboxylate?
The IUPAC name of cyclohexyl 3-methyl-1-oxo-4H-isochromene-3-carboxylate (CID 55360247) is cyclohexyl 3-methyl-1-oxo-4H-isochromene-3-carboxylate.
What is the SMILES notation for cyclohexyl 3-methyl-1-oxo-4H-isochromene-3-carboxylate?
The canonical SMILES for cyclohexyl 3-methyl-1-oxo-4H-isochromene-3-carboxylate is CC1(C(=O)OC2CCCCC2)Cc2ccccc2C(=O)O1.
What is the InChIKey of cyclohexyl 3-methyl-1-oxo-4H-isochromene-3-carboxylate?
The InChIKey is PAGMSMBOMDNQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4/c1-17(16(19)20-13-8-3-2-4-9-13)11-12-7-5-6-10-14(12)15(18)21-17/h5-7,10,13H,2-4,8-9,11H2,1H3.
What are the key properties of cyclohexyl 3-methyl-1-oxo-4H-isochromene-3-carboxylate?
cyclohexyl 3-methyl-1-oxo-4H-isochromene-3-carboxylate has a molecular weight of 288.34 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 3-methyl-1-oxo-4H-isochromene-3-carboxylate is sourced from PubChem (CID 55360247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).