[4-hydroxy-2-(2-hydroxyethyl)butyl] 4-methylbenzoate

C14H20O4 — CID 54379511

IUPAC[4-hydroxy-2-(2-hydroxyethyl)butyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(CCO)CCO)cc1
InChIInChI=1S/C14H20O4/c1-11-2-4-13(5-3-11)14(17)18-10-12(6-8-15)7-9-16/h2-5,12,15-16H,6-10H2,1H3
InChIKeyAIBPZUGSQDSWDN-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.53
Rot. Bonds7

About [4-hydroxy-2-(2-hydroxyethyl)butyl] 4-methylbenzoate

[4-hydroxy-2-(2-hydroxyethyl)butyl] 4-methylbenzoate (PubChem CID 54379511) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is [4-hydroxy-2-(2-hydroxyethyl)butyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-hydroxy-2-(2-hydroxyethyl)butyl] 4-methylbenzoate
PubChem CID54379511
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name[4-hydroxy-2-(2-hydroxyethyl)butyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(CCO)CCO)cc1
InChIInChI=1S/C14H20O4/c1-11-2-4-13(5-3-11)14(17)18-10-12(6-8-15)7-9-16/h2-5,12,15-16H,6-10H2,1H3
InChIKeyAIBPZUGSQDSWDN-UHFFFAOYSA-N
XLogP1.53
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dihydroxypropyl 4-(4-methylphenyl)benzoate
CID 71010789
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
2,3-bis[(4-methylbenzoyl)oxy]propanoic acid;ethane
CID 143935752
2-(benzoyloxymethyl)pentyl benzoate;ethane-1,2-diol
CID 122470402
4-(2,4-dihydroxybutoxycarbonyl)benzoic acid
CID 22728349
2-propylpentyl 4-methylsulfanylbenzoate
CID 91724983
[(2S)-2,4-dihydroxybutyl] 4-phenylbenzoate
CID 11437635
2-(2-hydroxyethyl)hexyl 2,3,4,5-tetradeuteriobenzoate
CID 171381491
2-methylpropanoyloxymethyl 4-methylbenzoate
CID 153349811
2-decyltetradecyl 4-hydroxybenzoate
CID 22356700
2-oxoethyl 4-methylbenzoate
CID 58288903

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-2-(2-hydroxyethyl)butyl] 4-methylbenzoate?
The IUPAC name of [4-hydroxy-2-(2-hydroxyethyl)butyl] 4-methylbenzoate (CID 54379511) is [4-hydroxy-2-(2-hydroxyethyl)butyl] 4-methylbenzoate.
What is the SMILES notation for [4-hydroxy-2-(2-hydroxyethyl)butyl] 4-methylbenzoate?
The canonical SMILES for [4-hydroxy-2-(2-hydroxyethyl)butyl] 4-methylbenzoate is Cc1ccc(C(=O)OCC(CCO)CCO)cc1.
What is the InChIKey of [4-hydroxy-2-(2-hydroxyethyl)butyl] 4-methylbenzoate?
The InChIKey is AIBPZUGSQDSWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-11-2-4-13(5-3-11)14(17)18-10-12(6-8-15)7-9-16/h2-5,12,15-16H,6-10H2,1H3.
What are the key properties of [4-hydroxy-2-(2-hydroxyethyl)butyl] 4-methylbenzoate?
[4-hydroxy-2-(2-hydroxyethyl)butyl] 4-methylbenzoate has a molecular weight of 252.31 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-2-(2-hydroxyethyl)butyl] 4-methylbenzoate is sourced from PubChem (CID 54379511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).