methyl 4-[(4E)-4-(hydroxymethylidene)-5-oxohexyl]benzoate

C15H18O4 — CID 134922745

IUPACmethyl 4-[(4E)-4-(hydroxymethylidene)-5-oxohexyl]benzoate
SMILESCOC(=O)c1ccc(CCC/C(=C\O)C(C)=O)cc1
InChIInChI=1S/C15H18O4/c1-11(17)14(10-16)5-3-4-12-6-8-13(9-7-12)15(18)19-2/h6-10,16H,3-5H2,1-2H3/b14-10+
InChIKeyVFUMDMGSSUNPOA-GXDHUFHOSA-N
MW262.31 g/mol
LogP2.83
Rot. Bonds6

About methyl 4-[(4E)-4-(hydroxymethylidene)-5-oxohexyl]benzoate

methyl 4-[(4E)-4-(hydroxymethylidene)-5-oxohexyl]benzoate (PubChem CID 134922745) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is methyl 4-[(4E)-4-(hydroxymethylidene)-5-oxohexyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4E)-4-(hydroxymethylidene)-5-oxohexyl]benzoate
PubChem CID134922745
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Namemethyl 4-[(4E)-4-(hydroxymethylidene)-5-oxohexyl]benzoate
SMILESCOC(=O)c1ccc(CCC/C(=C\O)C(C)=O)cc1
InChIInChI=1S/C15H18O4/c1-11(17)14(10-16)5-3-4-12-6-8-13(9-7-12)15(18)19-2/h6-10,16H,3-5H2,1-2H3/b14-10+
InChIKeyVFUMDMGSSUNPOA-GXDHUFHOSA-N
XLogP2.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
3-(4-methoxycarbonylphenyl)propylazanium
CID 154715672
methyl 4-[4-(6-oxoheptyl)phenyl]benzoate
CID 142052369
methyl 4-[3-(4-fluorophenyl)propyl]benzoate
CID 58531347
methyl 4-hex-5-enylbenzoate
CID 15527474
3-(4-methoxycarbonylphenyl)propanoic acid
CID 22716688
methyl 4-[(E)-5-methoxypent-4-enyl]benzoate
CID 11085712
methyl 4-[3-(4-hexylphenyl)-3-oxopropanoyl]benzoate
CID 58428312
methyl 4-(4-pentylphenoxy)benzoate
CID 142415116
methyl 4-[3-(3-aminopropanoylamino)propyl]benzoate
CID 70362485
methyl 4-[(Z)-but-2-enyl]benzoate
CID 102391629
2-(4-methoxycarbonylphenyl)ethanesulfonic acid
CID 46835733

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4E)-4-(hydroxymethylidene)-5-oxohexyl]benzoate?
The IUPAC name of methyl 4-[(4E)-4-(hydroxymethylidene)-5-oxohexyl]benzoate (CID 134922745) is methyl 4-[(4E)-4-(hydroxymethylidene)-5-oxohexyl]benzoate.
What is the SMILES notation for methyl 4-[(4E)-4-(hydroxymethylidene)-5-oxohexyl]benzoate?
The canonical SMILES for methyl 4-[(4E)-4-(hydroxymethylidene)-5-oxohexyl]benzoate is COC(=O)c1ccc(CCC/C(=C\O)C(C)=O)cc1.
What is the InChIKey of methyl 4-[(4E)-4-(hydroxymethylidene)-5-oxohexyl]benzoate?
The InChIKey is VFUMDMGSSUNPOA-GXDHUFHOSA-N. The full InChI is InChI=1S/C15H18O4/c1-11(17)14(10-16)5-3-4-12-6-8-13(9-7-12)15(18)19-2/h6-10,16H,3-5H2,1-2H3/b14-10+.
What are the key properties of methyl 4-[(4E)-4-(hydroxymethylidene)-5-oxohexyl]benzoate?
methyl 4-[(4E)-4-(hydroxymethylidene)-5-oxohexyl]benzoate has a molecular weight of 262.31 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4E)-4-(hydroxymethylidene)-5-oxohexyl]benzoate is sourced from PubChem (CID 134922745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).