methyl 3-bromo-4-hydroxy-5-(2-methylidenecyclopentyl)benzoate

C14H15BrO3 — CID 118098431

IUPACmethyl 3-bromo-4-hydroxy-5-(2-methylidenecyclopentyl)benzoate
SMILESC=C1CCCC1c1cc(C(=O)OC)cc(Br)c1O
InChIInChI=1S/C14H15BrO3/c1-8-4-3-5-10(8)11-6-9(14(17)18-2)7-12(15)13(11)16/h6-7,10,16H,1,3-5H2,2H3
InChIKeyRMSKOZACIPWXHG-UHFFFAOYSA-N
MW311.18 g/mol
LogP3.77
Rot. Bonds2

About methyl 3-bromo-4-hydroxy-5-(2-methylidenecyclopentyl)benzoate

methyl 3-bromo-4-hydroxy-5-(2-methylidenecyclopentyl)benzoate (PubChem CID 118098431) has the molecular formula C14H15BrO3 and a molecular weight of 311.18 g/mol. Its IUPAC name is methyl 3-bromo-4-hydroxy-5-(2-methylidenecyclopentyl)benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-hydroxy-5-(2-methylidenecyclopentyl)benzoate
PubChem CID118098431
Molecular FormulaC14H15BrO3
Molecular Weight311.18 g/mol
Exact Mass310.02
IUPAC Namemethyl 3-bromo-4-hydroxy-5-(2-methylidenecyclopentyl)benzoate
SMILESC=C1CCCC1c1cc(C(=O)OC)cc(Br)c1O
InChIInChI=1S/C14H15BrO3/c1-8-4-3-5-10(8)11-6-9(14(17)18-2)7-12(15)13(11)16/h6-7,10,16H,1,3-5H2,2H3
InChIKeyRMSKOZACIPWXHG-UHFFFAOYSA-N
XLogP3.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-acetyl-5-bromo-4-hydroxybenzoate
CID 15818980
dimethyl 2,6-dibromobenzene-1,4-dicarboxylate
CID 23245049
methyl 3-bromo-4-hydroxy-5-(1-hydroxyethyl)benzoate
CID 163691960
methyl 7-bromo-2-hydroxy-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylate
CID 160854567
methyl 3-bromo-4-cyclobutyloxybenzoate
CID 18782514
methyl (3R)-3-hydroxy-2,3-dihydro-1H-indene-5-carboxylate
CID 155905494
methyl 3-bromo-4-hydroxy-5-(2-methylprop-2-enyl)benzoate;methyl 4-hydroxy-3-(2-methylprop-2-enyl)benzoate
CID 160874727
ethane;methyl 3-bromo-4-hydroxybenzoate
CID 143655068
methyl 3,5-dibromo-4-isocyanobenzoate
CID 139088496
methyl 5-bromo-1,2,3,4-tetrahydroisoquinoline-7-carboxylate
CID 170899608
methyl 7-bromo-2,3-dihydro-1-benzofuran-5-carboxylate
CID 131617097
methyl 4-azido-3,5-dibromobenzoate
CID 15005123

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-hydroxy-5-(2-methylidenecyclopentyl)benzoate?
The IUPAC name of methyl 3-bromo-4-hydroxy-5-(2-methylidenecyclopentyl)benzoate (CID 118098431) is methyl 3-bromo-4-hydroxy-5-(2-methylidenecyclopentyl)benzoate.
What is the SMILES notation for methyl 3-bromo-4-hydroxy-5-(2-methylidenecyclopentyl)benzoate?
The canonical SMILES for methyl 3-bromo-4-hydroxy-5-(2-methylidenecyclopentyl)benzoate is C=C1CCCC1c1cc(C(=O)OC)cc(Br)c1O.
What is the InChIKey of methyl 3-bromo-4-hydroxy-5-(2-methylidenecyclopentyl)benzoate?
The InChIKey is RMSKOZACIPWXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO3/c1-8-4-3-5-10(8)11-6-9(14(17)18-2)7-12(15)13(11)16/h6-7,10,16H,1,3-5H2,2H3.
What are the key properties of methyl 3-bromo-4-hydroxy-5-(2-methylidenecyclopentyl)benzoate?
methyl 3-bromo-4-hydroxy-5-(2-methylidenecyclopentyl)benzoate has a molecular weight of 311.18 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-hydroxy-5-(2-methylidenecyclopentyl)benzoate is sourced from PubChem (CID 118098431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).