(4-butan-2-yl-3,5-dimethylphenyl) acetate

C14H20O2 — CID 158728022

IUPAC(4-butan-2-yl-3,5-dimethylphenyl) acetate
SMILESCCC(C)c1c(C)cc(OC(C)=O)cc1C
InChIInChI=1S/C14H20O2/c1-6-9(2)14-10(3)7-13(8-11(14)4)16-12(5)15/h7-9H,6H2,1-5H3
InChIKeyIJPILDRADIWHML-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.74
Rot. Bonds3

About (4-butan-2-yl-3,5-dimethylphenyl) acetate

(4-butan-2-yl-3,5-dimethylphenyl) acetate (PubChem CID 158728022) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is (4-butan-2-yl-3,5-dimethylphenyl) acetate.

Molecular Properties

Compound Name(4-butan-2-yl-3,5-dimethylphenyl) acetate
PubChem CID158728022
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name(4-butan-2-yl-3,5-dimethylphenyl) acetate
SMILESCCC(C)c1c(C)cc(OC(C)=O)cc1C
InChIInChI=1S/C14H20O2/c1-6-9(2)14-10(3)7-13(8-11(14)4)16-12(5)15/h7-9H,6H2,1-5H3
InChIKeyIJPILDRADIWHML-UHFFFAOYSA-N
XLogP3.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.74
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

3-(4-ethoxy-2,6-dimethylphenyl)butanoic acid
CID 83958958
(4-butoxy-3,5-dimethylphenyl) acetate
CID 91036893
[3-methyl-5-(2-methylpropyl)phenyl] acetate
CID 118269385
[2-butan-2-yl-4-(4-methylphenyl)phenyl] acetate
CID 166105483
(4-acetyloxy-2-butan-2-yl-3-methoxynaphthalen-1-yl) acetate
CID 19872930
[4-[3-(4-acetyloxy-2,6-dimethylphenyl)-2-propan-2-yl-2H-imidazol-1-yl]-3,5-dimethylphenyl] acetate
CID 155038960
(3,4,5-triacetyloxyphenyl) acetate
CID 15689628
4-butan-2-yl-3-chloro-5-methylphenol;ethane
CID 169182138
2-butan-2-yl-4-methoxy-6-methylbenzoic acid
CID 129157723
3-(4-methoxy-2,6-dimethylphenyl)butanethioamide
CID 83940097
(4-acetyloxyphenyl) acetate;ethanamine
CID 160806185
(2,6-diethyl-4-methylphenyl) acetate
CID 68505166

Frequently Asked Questions

What is the IUPAC name of (4-butan-2-yl-3,5-dimethylphenyl) acetate?
The IUPAC name of (4-butan-2-yl-3,5-dimethylphenyl) acetate (CID 158728022) is (4-butan-2-yl-3,5-dimethylphenyl) acetate.
What is the SMILES notation for (4-butan-2-yl-3,5-dimethylphenyl) acetate?
The canonical SMILES for (4-butan-2-yl-3,5-dimethylphenyl) acetate is CCC(C)c1c(C)cc(OC(C)=O)cc1C.
What is the InChIKey of (4-butan-2-yl-3,5-dimethylphenyl) acetate?
The InChIKey is IJPILDRADIWHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-6-9(2)14-10(3)7-13(8-11(14)4)16-12(5)15/h7-9H,6H2,1-5H3.
What are the key properties of (4-butan-2-yl-3,5-dimethylphenyl) acetate?
(4-butan-2-yl-3,5-dimethylphenyl) acetate has a molecular weight of 220.31 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butan-2-yl-3,5-dimethylphenyl) acetate is sourced from PubChem (CID 158728022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).