propyl 2-ethynyl-3,4,5-trihydroxybenzoate

C12H12O5 — CID 170838912

IUPACpropyl 2-ethynyl-3,4,5-trihydroxybenzoate
SMILESC#Cc1c(C(=O)OCCC)cc(O)c(O)c1O
InChIInChI=1S/C12H12O5/c1-3-5-17-12(16)8-6-9(13)11(15)10(14)7(8)4-2/h2,6,13-15H,3,5H2,1H3
InChIKeyBCZUWKVXGZHQIN-UHFFFAOYSA-N
MW236.22 g/mol
LogP1.35
Rot. Bonds3

About propyl 2-ethynyl-3,4,5-trihydroxybenzoate

propyl 2-ethynyl-3,4,5-trihydroxybenzoate (PubChem CID 170838912) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is propyl 2-ethynyl-3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Namepropyl 2-ethynyl-3,4,5-trihydroxybenzoate
PubChem CID170838912
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Namepropyl 2-ethynyl-3,4,5-trihydroxybenzoate
SMILESC#Cc1c(C(=O)OCCC)cc(O)c(O)c1O
InChIInChI=1S/C12H12O5/c1-3-5-17-12(16)8-6-9(13)11(15)10(14)7(8)4-2/h2,6,13-15H,3,5H2,1H3
InChIKeyBCZUWKVXGZHQIN-UHFFFAOYSA-N
XLogP1.35
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

propyl 3,4,5-trihydroxy-2-[2-(4-methoxyphenyl)ethynyl]benzoate
CID 170838924
propyl 3,4,5-trihydroxybenzoate
CID 4947
hexadecyl 2-(6-hexadecoxycarbonyl-2,3,4-trihydroxyphenyl)-3,4,5-trihydroxybenzoate
CID 10898067
sodium;hydride;propyl 3,4,5-trihydroxybenzoate
CID 173298616
propyl 5-chloro-2-hydroxybenzoate
CID 43389601
dibutyl 2,5-dihydroxybenzene-1,4-dicarboxylate
CID 11109672
propyl 2,5-dichlorobenzoate
CID 43389536
propyl 3,4-dihydroxy-5-propoxybenzoate
CID 123862467
propyl 2,3,4,5-tetrafluorobenzoate
CID 78968858
butyl 2,4,5-trihydroxybenzoate
CID 139941755
tetrapropyl naphthalene-1,4,5,8-tetracarboxylate
CID 21270260
propyl 2,5-diethylbenzoate
CID 22448167

Frequently Asked Questions

What is the IUPAC name of propyl 2-ethynyl-3,4,5-trihydroxybenzoate?
The IUPAC name of propyl 2-ethynyl-3,4,5-trihydroxybenzoate (CID 170838912) is propyl 2-ethynyl-3,4,5-trihydroxybenzoate.
What is the SMILES notation for propyl 2-ethynyl-3,4,5-trihydroxybenzoate?
The canonical SMILES for propyl 2-ethynyl-3,4,5-trihydroxybenzoate is C#Cc1c(C(=O)OCCC)cc(O)c(O)c1O.
What is the InChIKey of propyl 2-ethynyl-3,4,5-trihydroxybenzoate?
The InChIKey is BCZUWKVXGZHQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5/c1-3-5-17-12(16)8-6-9(13)11(15)10(14)7(8)4-2/h2,6,13-15H,3,5H2,1H3.
What are the key properties of propyl 2-ethynyl-3,4,5-trihydroxybenzoate?
propyl 2-ethynyl-3,4,5-trihydroxybenzoate has a molecular weight of 236.22 g/mol, XLogP of 1.35, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-ethynyl-3,4,5-trihydroxybenzoate is sourced from PubChem (CID 170838912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).