methyl 3-hydroxy-2,4-dimethyl-6-[(E)-prop-1-enoxy]benzoate

C13H16O4 — CID 13303029

IUPACmethyl 3-hydroxy-2,4-dimethyl-6-[(E)-prop-1-enoxy]benzoate
SMILESC/C=C/Oc1cc(C)c(O)c(C)c1C(=O)OC
InChIInChI=1S/C13H16O4/c1-5-6-17-10-7-8(2)12(14)9(3)11(10)13(15)16-4/h5-7,14H,1-4H3/b6-5+
InChIKeyHAJSZLHHFXFLAO-AATRIKPKSA-N
MW236.27 g/mol
LogP2.71
Rot. Bonds3

About methyl 3-hydroxy-2,4-dimethyl-6-[(E)-prop-1-enoxy]benzoate

methyl 3-hydroxy-2,4-dimethyl-6-[(E)-prop-1-enoxy]benzoate (PubChem CID 13303029) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl 3-hydroxy-2,4-dimethyl-6-[(E)-prop-1-enoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2,4-dimethyl-6-[(E)-prop-1-enoxy]benzoate
PubChem CID13303029
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Namemethyl 3-hydroxy-2,4-dimethyl-6-[(E)-prop-1-enoxy]benzoate
SMILESC/C=C/Oc1cc(C)c(O)c(C)c1C(=O)OC
InChIInChI=1S/C13H16O4/c1-5-6-17-10-7-8(2)12(14)9(3)11(10)13(15)16-4/h5-7,14H,1-4H3/b6-5+
InChIKeyHAJSZLHHFXFLAO-AATRIKPKSA-N
XLogP2.71
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze methyl 3-hydroxy-2,4-dimethyl-6-[(E)-prop-1-enoxy]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2,4-dimethyl-6-[(E)-prop-1-enoxy]benzoate?
The IUPAC name of methyl 3-hydroxy-2,4-dimethyl-6-[(E)-prop-1-enoxy]benzoate (CID 13303029) is methyl 3-hydroxy-2,4-dimethyl-6-[(E)-prop-1-enoxy]benzoate.
What is the SMILES notation for methyl 3-hydroxy-2,4-dimethyl-6-[(E)-prop-1-enoxy]benzoate?
The canonical SMILES for methyl 3-hydroxy-2,4-dimethyl-6-[(E)-prop-1-enoxy]benzoate is C/C=C/Oc1cc(C)c(O)c(C)c1C(=O)OC.
What is the InChIKey of methyl 3-hydroxy-2,4-dimethyl-6-[(E)-prop-1-enoxy]benzoate?
The InChIKey is HAJSZLHHFXFLAO-AATRIKPKSA-N. The full InChI is InChI=1S/C13H16O4/c1-5-6-17-10-7-8(2)12(14)9(3)11(10)13(15)16-4/h5-7,14H,1-4H3/b6-5+.
What are the key properties of methyl 3-hydroxy-2,4-dimethyl-6-[(E)-prop-1-enoxy]benzoate?
methyl 3-hydroxy-2,4-dimethyl-6-[(E)-prop-1-enoxy]benzoate has a molecular weight of 236.27 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2,4-dimethyl-6-[(E)-prop-1-enoxy]benzoate is sourced from PubChem (CID 13303029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).