ethyl 4-[(2S)-2-hydroxybutoxy]benzoate

C13H18O4 — CID 15106108

IUPACethyl 4-[(2S)-2-hydroxybutoxy]benzoate
SMILESCCOC(=O)c1ccc(OC[C@@H](O)CC)cc1
InChIInChI=1S/C13H18O4/c1-3-11(14)9-17-12-7-5-10(6-8-12)13(15)16-4-2/h5-8,11,14H,3-4,9H2,1-2H3/t11-/m0/s1
InChIKeyDTRIBEPATDWLHV-NSHDSACASA-N
MW238.28 g/mol
LogP2.01
Rot. Bonds6

About ethyl 4-[(2S)-2-hydroxybutoxy]benzoate

ethyl 4-[(2S)-2-hydroxybutoxy]benzoate (PubChem CID 15106108) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is ethyl 4-[(2S)-2-hydroxybutoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2S)-2-hydroxybutoxy]benzoate
PubChem CID15106108
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Nameethyl 4-[(2S)-2-hydroxybutoxy]benzoate
SMILESCCOC(=O)c1ccc(OC[C@@H](O)CC)cc1
InChIInChI=1S/C13H18O4/c1-3-11(14)9-17-12-7-5-10(6-8-12)13(15)16-4-2/h5-8,11,14H,3-4,9H2,1-2H3/t11-/m0/s1
InChIKeyDTRIBEPATDWLHV-NSHDSACASA-N
XLogP2.01
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(2-ethylbutoxy)benzoate
CID 82926863
butyl 4-hydroxybenzoate;butyl 4-(2-hydroxybutoxy)benzoate
CID 161417517
ethyl 4-[(2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropoxy]benzoate
CID 26007482
ethyl 4-[(2S)-3-[[(1S)-1-(4-fluorophenyl)ethyl]-methylamino]-2-hydroxypropoxy]benzoate
CID 26007251
ethyl 4-[(2S)-3-(1-adamantylamino)-2-hydroxypropoxy]benzoate
CID 41249551
ethyl 4-(3-fluoropropoxy)benzoate
CID 81106633
ethyl 4-[2-hydroxy-3-[methyl(3-phenoxypropyl)amino]propoxy]benzoate
CID 55648671
ethyl 4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]benzoate
CID 46664174
ethyl 4-[2-hydroxy-3-(3-oxopiperazin-1-yl)propoxy]benzoate
CID 18125623
ethyl 4-[2-hydroxy-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propoxy]benzoate
CID 24534312
ethyl 4-decoxybenzoate
CID 3706251
ethyl 4-(4-butoxybenzoyl)benzoate
CID 70804443

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-2-hydroxybutoxy]benzoate?
The IUPAC name of ethyl 4-[(2S)-2-hydroxybutoxy]benzoate (CID 15106108) is ethyl 4-[(2S)-2-hydroxybutoxy]benzoate.
What is the SMILES notation for ethyl 4-[(2S)-2-hydroxybutoxy]benzoate?
The canonical SMILES for ethyl 4-[(2S)-2-hydroxybutoxy]benzoate is CCOC(=O)c1ccc(OC[C@@H](O)CC)cc1.
What is the InChIKey of ethyl 4-[(2S)-2-hydroxybutoxy]benzoate?
The InChIKey is DTRIBEPATDWLHV-NSHDSACASA-N. The full InChI is InChI=1S/C13H18O4/c1-3-11(14)9-17-12-7-5-10(6-8-12)13(15)16-4-2/h5-8,11,14H,3-4,9H2,1-2H3/t11-/m0/s1.
What are the key properties of ethyl 4-[(2S)-2-hydroxybutoxy]benzoate?
ethyl 4-[(2S)-2-hydroxybutoxy]benzoate has a molecular weight of 238.28 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S)-2-hydroxybutoxy]benzoate is sourced from PubChem (CID 15106108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).