(2-hydroxy-4-methyl-3-propan-2-ylphenyl) butanoate

C14H20O3 — CID 175232398

IUPAC(2-hydroxy-4-methyl-3-propan-2-ylphenyl) butanoate
SMILESCCCC(=O)Oc1ccc(C)c(C(C)C)c1O
InChIInChI=1S/C14H20O3/c1-5-6-12(15)17-11-8-7-10(4)13(9(2)3)14(11)16/h7-9,16H,5-6H2,1-4H3
InChIKeySPMBNLLMWYEOTL-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.53
Rot. Bonds4

About (2-hydroxy-4-methyl-3-propan-2-ylphenyl) butanoate

(2-hydroxy-4-methyl-3-propan-2-ylphenyl) butanoate (PubChem CID 175232398) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (2-hydroxy-4-methyl-3-propan-2-ylphenyl) butanoate.

Molecular Properties

Compound Name(2-hydroxy-4-methyl-3-propan-2-ylphenyl) butanoate
PubChem CID175232398
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(2-hydroxy-4-methyl-3-propan-2-ylphenyl) butanoate
SMILESCCCC(=O)Oc1ccc(C)c(C(C)C)c1O
InChIInChI=1S/C14H20O3/c1-5-6-12(15)17-11-8-7-10(4)13(9(2)3)14(11)16/h7-9,16H,5-6H2,1-4H3
InChIKeySPMBNLLMWYEOTL-UHFFFAOYSA-N
XLogP3.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

6-ethyl-3-methyl-2-propan-2-ylphenol
CID 89393245
(2-hydroxy-3-methylphenyl) hexanoate
CID 101290723
(3-carbamoyl-2-hydroxyphenyl) butanoate
CID 175058600
(2-bromo-4-methylphenyl) butanoate
CID 19184226
(2-butanoyloxy-4-propan-2-yloxyphenyl) butanoate
CID 140675572
[4-(butylaminomethyl)-2-methylphenyl] butanoate
CID 90816784
(2,6-dihydroxyphenyl) butanoate
CID 91363565
2-hydroxy-4-methyl-3-propan-2-ylbenzamide
CID 57373684
[1-(2-butanoyloxynaphthalen-1-yl)naphthalen-2-yl] butanoate
CID 11004443
(2,3-dihydroxyphenyl) octanoate
CID 174963851
(2-diazenyl-3-hydroxy-4-methylphenyl) hexanoate
CID 175347318
[2-(2-butanoyloxybenzoyl)phenyl] butanoate
CID 139701045

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-4-methyl-3-propan-2-ylphenyl) butanoate?
The IUPAC name of (2-hydroxy-4-methyl-3-propan-2-ylphenyl) butanoate (CID 175232398) is (2-hydroxy-4-methyl-3-propan-2-ylphenyl) butanoate.
What is the SMILES notation for (2-hydroxy-4-methyl-3-propan-2-ylphenyl) butanoate?
The canonical SMILES for (2-hydroxy-4-methyl-3-propan-2-ylphenyl) butanoate is CCCC(=O)Oc1ccc(C)c(C(C)C)c1O.
What is the InChIKey of (2-hydroxy-4-methyl-3-propan-2-ylphenyl) butanoate?
The InChIKey is SPMBNLLMWYEOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-5-6-12(15)17-11-8-7-10(4)13(9(2)3)14(11)16/h7-9,16H,5-6H2,1-4H3.
What are the key properties of (2-hydroxy-4-methyl-3-propan-2-ylphenyl) butanoate?
(2-hydroxy-4-methyl-3-propan-2-ylphenyl) butanoate has a molecular weight of 236.31 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-4-methyl-3-propan-2-ylphenyl) butanoate is sourced from PubChem (CID 175232398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).