ethyl 4-hydroxybenzoate;propane-1,2,3-triol

C12H18O6 — CID 158935793

IUPACethyl 4-hydroxybenzoate;propane-1,2,3-triol
SMILESCCOC(=O)c1ccc(O)cc1.OCC(O)CO
InChIInChI=1S/C9H10O3.C3H8O3/c1-2-12-9(11)7-3-5-8(10)6-4-7;4-1-3(6)2-5/h3-6,10H,2H2,1H3;3-6H,1-2H2
InChIKeyJJQACXPKLRECFR-UHFFFAOYSA-N
MW258.27 g/mol
LogP-0.10
Rot. Bonds4

About ethyl 4-hydroxybenzoate;propane-1,2,3-triol

ethyl 4-hydroxybenzoate;propane-1,2,3-triol (PubChem CID 158935793) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is ethyl 4-hydroxybenzoate;propane-1,2,3-triol.

Molecular Properties

Compound Nameethyl 4-hydroxybenzoate;propane-1,2,3-triol
PubChem CID158935793
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Nameethyl 4-hydroxybenzoate;propane-1,2,3-triol
SMILESCCOC(=O)c1ccc(O)cc1.OCC(O)CO
InChIInChI=1S/C9H10O3.C3H8O3/c1-2-12-9(11)7-3-5-8(10)6-4-7;4-1-3(6)2-5/h3-6,10H,2H2,1H3;3-6H,1-2H2
InChIKeyJJQACXPKLRECFR-UHFFFAOYSA-N
XLogP-0.10
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 5-0.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-hydroxybenzoate;bis(4-hydroxybenzoic acid)
CID 162068565
ethyl 4-(4-hydroxyphenyl)sulfanylbenzoate
CID 91879838
1-(4-hydroxyphenyl)ethanone;propane-1,2,3-triol
CID 174948950
ethyl 4-hydroxybenzoate;1-phenoxyethanol
CID 158580425
butyl 4-hydroxybenzoate;ethyl 4-hydroxybenzoate;propyl 4-hydroxybenzoate
CID 118197225
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-hydroxybenzoate;propylbenzene
CID 174891390
diethyl 4-(2,3-dihydroxypropylamino)benzene-1,3-dicarboxylate
CID 168594671
ethyl 4-[1-(4-hydroxyphenyl)ethylamino]benzoate
CID 43321719
propyl 4-hydroxybenzoate
CID 66683808
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-aminobenzoate
CID 2337

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxybenzoate;propane-1,2,3-triol?
The IUPAC name of ethyl 4-hydroxybenzoate;propane-1,2,3-triol (CID 158935793) is ethyl 4-hydroxybenzoate;propane-1,2,3-triol.
What is the SMILES notation for ethyl 4-hydroxybenzoate;propane-1,2,3-triol?
The canonical SMILES for ethyl 4-hydroxybenzoate;propane-1,2,3-triol is CCOC(=O)c1ccc(O)cc1.OCC(O)CO.
What is the InChIKey of ethyl 4-hydroxybenzoate;propane-1,2,3-triol?
The InChIKey is JJQACXPKLRECFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3.C3H8O3/c1-2-12-9(11)7-3-5-8(10)6-4-7;4-1-3(6)2-5/h3-6,10H,2H2,1H3;3-6H,1-2H2.
What are the key properties of ethyl 4-hydroxybenzoate;propane-1,2,3-triol?
ethyl 4-hydroxybenzoate;propane-1,2,3-triol has a molecular weight of 258.27 g/mol, XLogP of -0.10, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxybenzoate;propane-1,2,3-triol is sourced from PubChem (CID 158935793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).