[2-(2,4,4-trimethylpentan-2-yl)phenyl] 2-hydroxybenzoate

C21H26O3 — CID 18984257

IUPAC[2-(2,4,4-trimethylpentan-2-yl)phenyl] 2-hydroxybenzoate
SMILESCC(C)(C)CC(C)(C)c1ccccc1OC(=O)c1ccccc1O
InChIInChI=1S/C21H26O3/c1-20(2,3)14-21(4,5)16-11-7-9-13-18(16)24-19(23)15-10-6-8-12-17(15)22/h6-13,22H,14H2,1-5H3
InChIKeyVDLMSJJXZBGABQ-UHFFFAOYSA-N
MW326.44 g/mol
LogP5.33
Rot. Bonds4

About [2-(2,4,4-trimethylpentan-2-yl)phenyl] 2-hydroxybenzoate

[2-(2,4,4-trimethylpentan-2-yl)phenyl] 2-hydroxybenzoate (PubChem CID 18984257) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is [2-(2,4,4-trimethylpentan-2-yl)phenyl] 2-hydroxybenzoate.

Molecular Properties

Compound Name[2-(2,4,4-trimethylpentan-2-yl)phenyl] 2-hydroxybenzoate
PubChem CID18984257
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name[2-(2,4,4-trimethylpentan-2-yl)phenyl] 2-hydroxybenzoate
SMILESCC(C)(C)CC(C)(C)c1ccccc1OC(=O)c1ccccc1O
InChIInChI=1S/C21H26O3/c1-20(2,3)14-21(4,5)16-11-7-9-13-18(16)24-19(23)15-10-6-8-12-17(15)22/h6-13,22H,14H2,1-5H3
InChIKeyVDLMSJJXZBGABQ-UHFFFAOYSA-N
XLogP5.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.44
LogP ≤ 55.33
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

1-O-[2,4-bis(2-methylbutan-2-yl)phenyl] 2-O-[2-(2-methylbutan-2-yl)phenyl] benzene-1,2-dicarboxylate
CID 21340048
sodium 2-(2-hydroxybenzoyl)oxybenzoate
CID 23662396
3-(2-hydroxybenzoyl)oxy-2-methylbenzoic acid
CID 129189954
naphthalen-1-yl 2-hydroxybenzoate
CID 504536
(E)-3-ethoxy-2-[2-(2,4,4-trimethylpentan-2-yl)phenoxy]pent-2-enoic acid
CID 70537942
(2-butoxycarbonylphenyl) 2-hydroxybenzoate
CID 59687397
(2-propan-2-ylphenyl) 2-hydroxybenzoate
CID 22898697
1,2-bis(2,4,4-trimethylpentan-2-yl)benzene
CID 19766935
2-O-(2-tert-butylphenyl) 1-O-octyl benzene-1,2-dicarboxylate
CID 157306370
[2-(2,4-ditert-butyl-6-methylphenyl)phenyl] 2-hydroxybenzoate
CID 123496270
2-hydroxy-N-(2,4,4-trimethylpentan-2-yl)benzamide
CID 54943331
ethane;(2-methoxyphenyl) 2-tert-butylbenzoate
CID 118040465

Frequently Asked Questions

What is the IUPAC name of [2-(2,4,4-trimethylpentan-2-yl)phenyl] 2-hydroxybenzoate?
The IUPAC name of [2-(2,4,4-trimethylpentan-2-yl)phenyl] 2-hydroxybenzoate (CID 18984257) is [2-(2,4,4-trimethylpentan-2-yl)phenyl] 2-hydroxybenzoate.
What is the SMILES notation for [2-(2,4,4-trimethylpentan-2-yl)phenyl] 2-hydroxybenzoate?
The canonical SMILES for [2-(2,4,4-trimethylpentan-2-yl)phenyl] 2-hydroxybenzoate is CC(C)(C)CC(C)(C)c1ccccc1OC(=O)c1ccccc1O.
What is the InChIKey of [2-(2,4,4-trimethylpentan-2-yl)phenyl] 2-hydroxybenzoate?
The InChIKey is VDLMSJJXZBGABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-20(2,3)14-21(4,5)16-11-7-9-13-18(16)24-19(23)15-10-6-8-12-17(15)22/h6-13,22H,14H2,1-5H3.
What are the key properties of [2-(2,4,4-trimethylpentan-2-yl)phenyl] 2-hydroxybenzoate?
[2-(2,4,4-trimethylpentan-2-yl)phenyl] 2-hydroxybenzoate has a molecular weight of 326.44 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4,4-trimethylpentan-2-yl)phenyl] 2-hydroxybenzoate is sourced from PubChem (CID 18984257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).