2-methylpropyl 5-ethynyl-2-hydroxybenzoate

C13H14O3 — CID 150394900

IUPAC2-methylpropyl 5-ethynyl-2-hydroxybenzoate
SMILESC#Cc1ccc(O)c(C(=O)OCC(C)C)c1
InChIInChI=1S/C13H14O3/c1-4-10-5-6-12(14)11(7-10)13(15)16-8-9(2)3/h1,5-7,9,14H,8H2,2-3H3
InChIKeyHCMUGACMFSBISO-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.19
Rot. Bonds3

About 2-methylpropyl 5-ethynyl-2-hydroxybenzoate

2-methylpropyl 5-ethynyl-2-hydroxybenzoate (PubChem CID 150394900) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 2-methylpropyl 5-ethynyl-2-hydroxybenzoate.

Molecular Properties

Compound Name2-methylpropyl 5-ethynyl-2-hydroxybenzoate
PubChem CID150394900
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name2-methylpropyl 5-ethynyl-2-hydroxybenzoate
SMILESC#Cc1ccc(O)c(C(=O)OCC(C)C)c1
InChIInChI=1S/C13H14O3/c1-4-10-5-6-12(14)11(7-10)13(15)16-8-9(2)3/h1,5-7,9,14H,8H2,2-3H3
InChIKeyHCMUGACMFSBISO-UHFFFAOYSA-N
XLogP2.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(2-methylpropyl) 4,10-dihydroxyperylene-3,9-dicarboxylate
CID 165391085
2-methylpropyl 3,5-dihydroxynaphthalene-2-carboxylate
CID 18787642
bis(2-methylpropyl) 4,5-dibromobenzene-1,2-dicarboxylate
CID 23502142
ethyl 2-(1-ethoxy-1-oxobutan-2-yl)-5-ethynylbenzoate
CID 174343088
2-methylpropyl 2-chloro-4-hydroxybenzoate
CID 154400611
tetrakis(2-methylpropyl) perylene-3,4,9,10-tetracarboxylate
CID 123503031
methyl 2-hydroxy-5-(3-hydroxyprop-1-ynyl)benzoate
CID 169485432
2-methylpropyl 2-(2-methylpropanoyl)benzoate
CID 142743653
2-O-(2-chloropropyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
CID 91720151
2-methylpropyl 2,5-difluorobenzoate
CID 74788614
methyl 5-cyano-2-hydroxybenzoate
CID 10583428
2-methylpropyl 2-amino-4-bromobenzoate
CID 61277458

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 5-ethynyl-2-hydroxybenzoate?
The IUPAC name of 2-methylpropyl 5-ethynyl-2-hydroxybenzoate (CID 150394900) is 2-methylpropyl 5-ethynyl-2-hydroxybenzoate.
What is the SMILES notation for 2-methylpropyl 5-ethynyl-2-hydroxybenzoate?
The canonical SMILES for 2-methylpropyl 5-ethynyl-2-hydroxybenzoate is C#Cc1ccc(O)c(C(=O)OCC(C)C)c1.
What is the InChIKey of 2-methylpropyl 5-ethynyl-2-hydroxybenzoate?
The InChIKey is HCMUGACMFSBISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-4-10-5-6-12(14)11(7-10)13(15)16-8-9(2)3/h1,5-7,9,14H,8H2,2-3H3.
What are the key properties of 2-methylpropyl 5-ethynyl-2-hydroxybenzoate?
2-methylpropyl 5-ethynyl-2-hydroxybenzoate has a molecular weight of 218.25 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 5-ethynyl-2-hydroxybenzoate is sourced from PubChem (CID 150394900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).