ethyl 4-(1,1-dihydroxypropyl)benzoate

C12H16O4 — CID 23448643

IUPACethyl 4-(1,1-dihydroxypropyl)benzoate
SMILESCCOC(=O)c1ccc(C(O)(O)CC)cc1
InChIInChI=1S/C12H16O4/c1-3-12(14,15)10-7-5-9(6-8-10)11(13)16-4-2/h5-8,14-15H,3-4H2,1-2H3
InChIKeySIQQENBMEQLRQT-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.41
Rot. Bonds4

About ethyl 4-(1,1-dihydroxypropyl)benzoate

ethyl 4-(1,1-dihydroxypropyl)benzoate (PubChem CID 23448643) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is ethyl 4-(1,1-dihydroxypropyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(1,1-dihydroxypropyl)benzoate
PubChem CID23448643
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Nameethyl 4-(1,1-dihydroxypropyl)benzoate
SMILESCCOC(=O)c1ccc(C(O)(O)CC)cc1
InChIInChI=1S/C12H16O4/c1-3-12(14,15)10-7-5-9(6-8-10)11(13)16-4-2/h5-8,14-15H,3-4H2,1-2H3
InChIKeySIQQENBMEQLRQT-UHFFFAOYSA-N
XLogP1.41
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)benzoate
CID 102390043
ethyl 4-[4,5,5,5-tetrafluoro-2-hydroxy-4-(trifluoromethyl)pentan-2-yl]benzoate
CID 156764727
ethyl 4-(2-methoxypropan-2-yl)benzoate
CID 140896338
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-aminobenzoate
CID 2337
3-(4-ethoxycarbonylphenyl)pentan-3-yloxy-hydroxy-oxophosphanium
CID 139972252
ethyl 4-(methylcarbamoyl)benzoate
CID 125143185
ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133
(4-ethoxycarbonylphenyl)-λ2-stannane
CID 173440121
ethyl 4-hydroxybenzoate;bis(4-hydroxybenzoic acid)
CID 162068565

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,1-dihydroxypropyl)benzoate?
The IUPAC name of ethyl 4-(1,1-dihydroxypropyl)benzoate (CID 23448643) is ethyl 4-(1,1-dihydroxypropyl)benzoate.
What is the SMILES notation for ethyl 4-(1,1-dihydroxypropyl)benzoate?
The canonical SMILES for ethyl 4-(1,1-dihydroxypropyl)benzoate is CCOC(=O)c1ccc(C(O)(O)CC)cc1.
What is the InChIKey of ethyl 4-(1,1-dihydroxypropyl)benzoate?
The InChIKey is SIQQENBMEQLRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-3-12(14,15)10-7-5-9(6-8-10)11(13)16-4-2/h5-8,14-15H,3-4H2,1-2H3.
What are the key properties of ethyl 4-(1,1-dihydroxypropyl)benzoate?
ethyl 4-(1,1-dihydroxypropyl)benzoate has a molecular weight of 224.26 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,1-dihydroxypropyl)benzoate is sourced from PubChem (CID 23448643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).