(3-but-2-ynyl-2,4,6-trimethylphenyl) acetate

C15H18O2 — CID 134995280

IUPAC(3-but-2-ynyl-2,4,6-trimethylphenyl) acetate
SMILESCC#CCc1c(C)cc(C)c(OC(C)=O)c1C
InChIInChI=1S/C15H18O2/c1-6-7-8-14-10(2)9-11(3)15(12(14)4)17-13(5)16/h9H,8H2,1-5H3
InChIKeyJTVDUCKUAWBADK-UHFFFAOYSA-N
MW230.31 g/mol
LogP3.10
Rot. Bonds2

About (3-but-2-ynyl-2,4,6-trimethylphenyl) acetate

(3-but-2-ynyl-2,4,6-trimethylphenyl) acetate (PubChem CID 134995280) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is (3-but-2-ynyl-2,4,6-trimethylphenyl) acetate.

Molecular Properties

Compound Name(3-but-2-ynyl-2,4,6-trimethylphenyl) acetate
PubChem CID134995280
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name(3-but-2-ynyl-2,4,6-trimethylphenyl) acetate
SMILESCC#CCc1c(C)cc(C)c(OC(C)=O)c1C
InChIInChI=1S/C15H18O2/c1-6-7-8-14-10(2)9-11(3)15(12(14)4)17-13(5)16/h9H,8H2,1-5H3
InChIKeyJTVDUCKUAWBADK-UHFFFAOYSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-but-2-ynyl-1,3,4,5-tetramethylbenzene
CID 173045835
(3-amino-2,4,6-trimethylphenyl) acetate
CID 10797860
(4-amino-2,3,6-trimethylphenyl) acetate
CID 87545490
(4-methoxy-2,6-dimethylphenyl) acetate
CID 11816390
(2,3,6-trimethyl-4-nitrophenyl) acetate
CID 87545225
(2,3-difluoro-5,6-dimethylphenyl) acetate
CID 174355739
(4-amino-2-chloro-6-methylphenyl) acetate
CID 143294448
(2,3,4,5,6-pentamethylphenyl) acetate
CID 12655239
(4-butyl-2,6-dimethylphenyl) acetate
CID 66815406
(3-bromo-2,6-dimethylphenyl) acetate
CID 154301591
[2,6-dimethyl-4-(propanoylamino)phenyl] acetate
CID 22905662
[2-acetyloxy-5-[4-acetyloxy-3-(acetyloxymethyl)-5-methylphenyl]-3-methylphenyl]methyl acetate
CID 153395119

Frequently Asked Questions

What is the IUPAC name of (3-but-2-ynyl-2,4,6-trimethylphenyl) acetate?
The IUPAC name of (3-but-2-ynyl-2,4,6-trimethylphenyl) acetate (CID 134995280) is (3-but-2-ynyl-2,4,6-trimethylphenyl) acetate.
What is the SMILES notation for (3-but-2-ynyl-2,4,6-trimethylphenyl) acetate?
The canonical SMILES for (3-but-2-ynyl-2,4,6-trimethylphenyl) acetate is CC#CCc1c(C)cc(C)c(OC(C)=O)c1C.
What is the InChIKey of (3-but-2-ynyl-2,4,6-trimethylphenyl) acetate?
The InChIKey is JTVDUCKUAWBADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2/c1-6-7-8-14-10(2)9-11(3)15(12(14)4)17-13(5)16/h9H,8H2,1-5H3.
What are the key properties of (3-but-2-ynyl-2,4,6-trimethylphenyl) acetate?
(3-but-2-ynyl-2,4,6-trimethylphenyl) acetate has a molecular weight of 230.31 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-but-2-ynyl-2,4,6-trimethylphenyl) acetate is sourced from PubChem (CID 134995280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).