methyl 3,5-dihydroxy-2-methyl-6-(3-methylbut-2-enyl)benzoate

C14H18O4 — CID 89120818

IUPACmethyl 3,5-dihydroxy-2-methyl-6-(3-methylbut-2-enyl)benzoate
SMILESCOC(=O)c1c(C)c(O)cc(O)c1CC=C(C)C
InChIInChI=1S/C14H18O4/c1-8(2)5-6-10-12(16)7-11(15)9(3)13(10)14(17)18-4/h5,7,15-16H,6H2,1-4H3
InChIKeyNOOLEGPDVYTLAU-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.70
Rot. Bonds3

About methyl 3,5-dihydroxy-2-methyl-6-(3-methylbut-2-enyl)benzoate

methyl 3,5-dihydroxy-2-methyl-6-(3-methylbut-2-enyl)benzoate (PubChem CID 89120818) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is methyl 3,5-dihydroxy-2-methyl-6-(3-methylbut-2-enyl)benzoate.

Molecular Properties

Compound Namemethyl 3,5-dihydroxy-2-methyl-6-(3-methylbut-2-enyl)benzoate
PubChem CID89120818
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namemethyl 3,5-dihydroxy-2-methyl-6-(3-methylbut-2-enyl)benzoate
SMILESCOC(=O)c1c(C)c(O)cc(O)c1CC=C(C)C
InChIInChI=1S/C14H18O4/c1-8(2)5-6-10-12(16)7-11(15)9(3)13(10)14(17)18-4/h5,7,15-16H,6H2,1-4H3
InChIKeyNOOLEGPDVYTLAU-UHFFFAOYSA-N
XLogP2.70
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dihydroxy-2-methyl-6-(3-methylbut-2-enyl)benzoate?
The IUPAC name of methyl 3,5-dihydroxy-2-methyl-6-(3-methylbut-2-enyl)benzoate (CID 89120818) is methyl 3,5-dihydroxy-2-methyl-6-(3-methylbut-2-enyl)benzoate.
What is the SMILES notation for methyl 3,5-dihydroxy-2-methyl-6-(3-methylbut-2-enyl)benzoate?
The canonical SMILES for methyl 3,5-dihydroxy-2-methyl-6-(3-methylbut-2-enyl)benzoate is COC(=O)c1c(C)c(O)cc(O)c1CC=C(C)C.
What is the InChIKey of methyl 3,5-dihydroxy-2-methyl-6-(3-methylbut-2-enyl)benzoate?
The InChIKey is NOOLEGPDVYTLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-8(2)5-6-10-12(16)7-11(15)9(3)13(10)14(17)18-4/h5,7,15-16H,6H2,1-4H3.
What are the key properties of methyl 3,5-dihydroxy-2-methyl-6-(3-methylbut-2-enyl)benzoate?
methyl 3,5-dihydroxy-2-methyl-6-(3-methylbut-2-enyl)benzoate has a molecular weight of 250.29 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dihydroxy-2-methyl-6-(3-methylbut-2-enyl)benzoate is sourced from PubChem (CID 89120818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).