[4-(1-hydroxy-2-methylpropan-2-yl)phenyl] butanoate

C14H20O3 — CID 175284229

IUPAC[4-(1-hydroxy-2-methylpropan-2-yl)phenyl] butanoate
SMILESCCCC(=O)Oc1ccc(C(C)(C)CO)cc1
InChIInChI=1S/C14H20O3/c1-4-5-13(16)17-12-8-6-11(7-9-12)14(2,3)10-15/h6-9,15H,4-5,10H2,1-3H3
InChIKeyOUQVHJCSNSXVQP-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.66
Rot. Bonds5

About [4-(1-hydroxy-2-methylpropan-2-yl)phenyl] butanoate

[4-(1-hydroxy-2-methylpropan-2-yl)phenyl] butanoate (PubChem CID 175284229) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is [4-(1-hydroxy-2-methylpropan-2-yl)phenyl] butanoate.

Molecular Properties

Compound Name[4-(1-hydroxy-2-methylpropan-2-yl)phenyl] butanoate
PubChem CID175284229
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name[4-(1-hydroxy-2-methylpropan-2-yl)phenyl] butanoate
SMILESCCCC(=O)Oc1ccc(C(C)(C)CO)cc1
InChIInChI=1S/C14H20O3/c1-4-5-13(16)17-12-8-6-11(7-9-12)14(2,3)10-15/h6-9,15H,4-5,10H2,1-3H3
InChIKeyOUQVHJCSNSXVQP-UHFFFAOYSA-N
XLogP2.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.66
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

bis[4-(2,4,4-trimethylpentan-2-yl)phenyl] hexanedioate
CID 71386574
phenyl butanoate
CID 20354
acetic acid;2-(4-ethoxyphenyl)-2-methylpropan-1-ol
CID 175113858
(4-tert-butylphenyl) 5-hydroxypentanoate
CID 585273
[4-(2-hydroperoxypropan-2-yl)phenyl] pentanoate
CID 154622048
alumane;phenyl butanoate
CID 174579212
phenyl butanoate;zirconium
CID 175596905
bis(4-tert-butylphenyl) propanedioate
CID 56991121
carbonochloridic acid;phenyl butanoate
CID 174739979
phenyl butanoate;phenyl propanoate
CID 139490117
[3-[4-(2-methylbutan-2-yl)phenoxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 167317201
(4-tert-butylphenyl) 4-chlorobutanoate
CID 54792710

Frequently Asked Questions

What is the IUPAC name of [4-(1-hydroxy-2-methylpropan-2-yl)phenyl] butanoate?
The IUPAC name of [4-(1-hydroxy-2-methylpropan-2-yl)phenyl] butanoate (CID 175284229) is [4-(1-hydroxy-2-methylpropan-2-yl)phenyl] butanoate.
What is the SMILES notation for [4-(1-hydroxy-2-methylpropan-2-yl)phenyl] butanoate?
The canonical SMILES for [4-(1-hydroxy-2-methylpropan-2-yl)phenyl] butanoate is CCCC(=O)Oc1ccc(C(C)(C)CO)cc1.
What is the InChIKey of [4-(1-hydroxy-2-methylpropan-2-yl)phenyl] butanoate?
The InChIKey is OUQVHJCSNSXVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-4-5-13(16)17-12-8-6-11(7-9-12)14(2,3)10-15/h6-9,15H,4-5,10H2,1-3H3.
What are the key properties of [4-(1-hydroxy-2-methylpropan-2-yl)phenyl] butanoate?
[4-(1-hydroxy-2-methylpropan-2-yl)phenyl] butanoate has a molecular weight of 236.31 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-hydroxy-2-methylpropan-2-yl)phenyl] butanoate is sourced from PubChem (CID 175284229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).