methyl (E)-5-hydroxy-4-(4-hydroxy-2-methylphenyl)pent-2-enoate

C13H16O4 — CID 10466633

IUPACmethyl (E)-5-hydroxy-4-(4-hydroxy-2-methylphenyl)pent-2-enoate
SMILESCOC(=O)/C=C/C(CO)c1ccc(O)cc1C
InChIInChI=1S/C13H16O4/c1-9-7-11(15)4-5-12(9)10(8-14)3-6-13(16)17-2/h3-7,10,14-15H,8H2,1-2H3/b6-3+
InChIKeyRLSJORITAGNOPL-ZZXKWVIFSA-N
MW236.27 g/mol
LogP1.51
Rot. Bonds4

About methyl (E)-5-hydroxy-4-(4-hydroxy-2-methylphenyl)pent-2-enoate

methyl (E)-5-hydroxy-4-(4-hydroxy-2-methylphenyl)pent-2-enoate (PubChem CID 10466633) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl (E)-5-hydroxy-4-(4-hydroxy-2-methylphenyl)pent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-5-hydroxy-4-(4-hydroxy-2-methylphenyl)pent-2-enoate
PubChem CID10466633
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Namemethyl (E)-5-hydroxy-4-(4-hydroxy-2-methylphenyl)pent-2-enoate
SMILESCOC(=O)/C=C/C(CO)c1ccc(O)cc1C
InChIInChI=1S/C13H16O4/c1-9-7-11(15)4-5-12(9)10(8-14)3-6-13(16)17-2/h3-7,10,14-15H,8H2,1-2H3/b6-3+
InChIKeyRLSJORITAGNOPL-ZZXKWVIFSA-N
XLogP1.51
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-hydroxy-4-(4-hydroxy-2-methylphenyl)pent-2-enoate?
The IUPAC name of methyl (E)-5-hydroxy-4-(4-hydroxy-2-methylphenyl)pent-2-enoate (CID 10466633) is methyl (E)-5-hydroxy-4-(4-hydroxy-2-methylphenyl)pent-2-enoate.
What is the SMILES notation for methyl (E)-5-hydroxy-4-(4-hydroxy-2-methylphenyl)pent-2-enoate?
The canonical SMILES for methyl (E)-5-hydroxy-4-(4-hydroxy-2-methylphenyl)pent-2-enoate is COC(=O)/C=C/C(CO)c1ccc(O)cc1C.
What is the InChIKey of methyl (E)-5-hydroxy-4-(4-hydroxy-2-methylphenyl)pent-2-enoate?
The InChIKey is RLSJORITAGNOPL-ZZXKWVIFSA-N. The full InChI is InChI=1S/C13H16O4/c1-9-7-11(15)4-5-12(9)10(8-14)3-6-13(16)17-2/h3-7,10,14-15H,8H2,1-2H3/b6-3+.
What are the key properties of methyl (E)-5-hydroxy-4-(4-hydroxy-2-methylphenyl)pent-2-enoate?
methyl (E)-5-hydroxy-4-(4-hydroxy-2-methylphenyl)pent-2-enoate has a molecular weight of 236.27 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-hydroxy-4-(4-hydroxy-2-methylphenyl)pent-2-enoate is sourced from PubChem (CID 10466633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).