(4-butyl-2,6-dimethylphenyl) acetate

C14H20O2 — CID 66815406

IUPAC(4-butyl-2,6-dimethylphenyl) acetate
SMILESCCCCc1cc(C)c(OC(C)=O)c(C)c1
InChIInChI=1S/C14H20O2/c1-5-6-7-13-8-10(2)14(11(3)9-13)16-12(4)15/h8-9H,5-7H2,1-4H3
InChIKeyUYKVPXUCAHRHEB-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.57
Rot. Bonds4

About (4-butyl-2,6-dimethylphenyl) acetate

(4-butyl-2,6-dimethylphenyl) acetate (PubChem CID 66815406) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is (4-butyl-2,6-dimethylphenyl) acetate.

Molecular Properties

Compound Name(4-butyl-2,6-dimethylphenyl) acetate
PubChem CID66815406
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name(4-butyl-2,6-dimethylphenyl) acetate
SMILESCCCCc1cc(C)c(OC(C)=O)c(C)c1
InChIInChI=1S/C14H20O2/c1-5-6-7-13-8-10(2)14(11(3)9-13)16-12(4)15/h8-9H,5-7H2,1-4H3
InChIKeyUYKVPXUCAHRHEB-UHFFFAOYSA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-butoxy-3,5-dimethylphenyl) acetate
CID 91036893
[4-(4-methoxy-3,5-dimethylphenyl)-2,6-dimethylphenyl] acetate;[4-[(4-methoxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenyl] acetate
CID 164961586
(4-methoxy-2,6-dimethylphenyl) acetate
CID 11816390
[4-[[3,5-dimethyl-4-(5-oxohexoxy)phenyl]methyl]-2,6-dimethylphenyl] acetate
CID 22899382
[2,6-dimethyl-4-(propanoylamino)phenyl] acetate
CID 22905662
2,6-dimethyl-4-pentylphenol
CID 22625507
2-bromo-5-butyl-1,3-dimethylbenzene
CID 67873453
bis(2,4-dibutyl-6-methylphenoxy)-ethyl-hydroxyphosphanium
CID 70284253
(4-butoxy-2,3-dimethoxy-6,7-dimethylnaphthalen-1-yl) acetate
CID 149158265
(2,6-dimethylphenyl) 5-butyl-2-hydroxybenzoate
CID 19021925
2,6-dimethyl-4-octadecylphenol
CID 66619575
4-hexatriacontyl-2,6-dimethylphenol
CID 71335537

Frequently Asked Questions

What is the IUPAC name of (4-butyl-2,6-dimethylphenyl) acetate?
The IUPAC name of (4-butyl-2,6-dimethylphenyl) acetate (CID 66815406) is (4-butyl-2,6-dimethylphenyl) acetate.
What is the SMILES notation for (4-butyl-2,6-dimethylphenyl) acetate?
The canonical SMILES for (4-butyl-2,6-dimethylphenyl) acetate is CCCCc1cc(C)c(OC(C)=O)c(C)c1.
What is the InChIKey of (4-butyl-2,6-dimethylphenyl) acetate?
The InChIKey is UYKVPXUCAHRHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-5-6-7-13-8-10(2)14(11(3)9-13)16-12(4)15/h8-9H,5-7H2,1-4H3.
What are the key properties of (4-butyl-2,6-dimethylphenyl) acetate?
(4-butyl-2,6-dimethylphenyl) acetate has a molecular weight of 220.31 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butyl-2,6-dimethylphenyl) acetate is sourced from PubChem (CID 66815406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).