methyl 2-hydroxy-6-(3-oxobutyl)cyclohepta-1,6-diene-1-carboxylate

C13H18O4 — CID 54685703

IUPACmethyl 2-hydroxy-6-(3-oxobutyl)cyclohepta-1,6-diene-1-carboxylate
SMILESCOC(=O)C1=C(O)CCCC(CCC(C)=O)=C1
InChIInChI=1S/C13H18O4/c1-9(14)6-7-10-4-3-5-12(15)11(8-10)13(16)17-2/h8,15H,3-7H2,1-2H3
InChIKeyRXJPJSXRVNADKQ-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.45
Rot. Bonds4

About methyl 2-hydroxy-6-(3-oxobutyl)cyclohepta-1,6-diene-1-carboxylate

methyl 2-hydroxy-6-(3-oxobutyl)cyclohepta-1,6-diene-1-carboxylate (PubChem CID 54685703) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is methyl 2-hydroxy-6-(3-oxobutyl)cyclohepta-1,6-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-hydroxy-6-(3-oxobutyl)cyclohepta-1,6-diene-1-carboxylate
PubChem CID54685703
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namemethyl 2-hydroxy-6-(3-oxobutyl)cyclohepta-1,6-diene-1-carboxylate
SMILESCOC(=O)C1=C(O)CCCC(CCC(C)=O)=C1
InChIInChI=1S/C13H18O4/c1-9(14)6-7-10-4-3-5-12(15)11(8-10)13(16)17-2/h8,15H,3-7H2,1-2H3
InChIKeyRXJPJSXRVNADKQ-UHFFFAOYSA-N
XLogP2.45
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-6-(3-oxobutyl)cyclohepta-1,6-diene-1-carboxylate?
The IUPAC name of methyl 2-hydroxy-6-(3-oxobutyl)cyclohepta-1,6-diene-1-carboxylate (CID 54685703) is methyl 2-hydroxy-6-(3-oxobutyl)cyclohepta-1,6-diene-1-carboxylate.
What is the SMILES notation for methyl 2-hydroxy-6-(3-oxobutyl)cyclohepta-1,6-diene-1-carboxylate?
The canonical SMILES for methyl 2-hydroxy-6-(3-oxobutyl)cyclohepta-1,6-diene-1-carboxylate is COC(=O)C1=C(O)CCCC(CCC(C)=O)=C1.
What is the InChIKey of methyl 2-hydroxy-6-(3-oxobutyl)cyclohepta-1,6-diene-1-carboxylate?
The InChIKey is RXJPJSXRVNADKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-9(14)6-7-10-4-3-5-12(15)11(8-10)13(16)17-2/h8,15H,3-7H2,1-2H3.
What are the key properties of methyl 2-hydroxy-6-(3-oxobutyl)cyclohepta-1,6-diene-1-carboxylate?
methyl 2-hydroxy-6-(3-oxobutyl)cyclohepta-1,6-diene-1-carboxylate has a molecular weight of 238.28 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-6-(3-oxobutyl)cyclohepta-1,6-diene-1-carboxylate is sourced from PubChem (CID 54685703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).