[4-methyl-2-[1-(4-methylphenyl)-5-oxohex-1-yn-3-yl]phenyl] acetate

C22H22O3 — CID 122218912

IUPAC[4-methyl-2-[1-(4-methylphenyl)-5-oxohex-1-yn-3-yl]phenyl] acetate
SMILESCC(=O)CC(C#Cc1ccc(C)cc1)c1cc(C)ccc1OC(C)=O
InChIInChI=1S/C22H22O3/c1-15-5-8-19(9-6-15)10-11-20(14-17(3)23)21-13-16(2)7-12-22(21)25-18(4)24/h5-9,12-13,20H,14H2,1-4H3
InChIKeyQVOYYUBOZQSNAA-UHFFFAOYSA-N
MW334.42 g/mol
LogP4.34
Rot. Bonds4

About [4-methyl-2-[1-(4-methylphenyl)-5-oxohex-1-yn-3-yl]phenyl] acetate

[4-methyl-2-[1-(4-methylphenyl)-5-oxohex-1-yn-3-yl]phenyl] acetate (PubChem CID 122218912) has the molecular formula C22H22O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is [4-methyl-2-[1-(4-methylphenyl)-5-oxohex-1-yn-3-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-methyl-2-[1-(4-methylphenyl)-5-oxohex-1-yn-3-yl]phenyl] acetate
PubChem CID122218912
Molecular FormulaC22H22O3
Molecular Weight334.42 g/mol
Exact Mass334.16
IUPAC Name[4-methyl-2-[1-(4-methylphenyl)-5-oxohex-1-yn-3-yl]phenyl] acetate
SMILESCC(=O)CC(C#Cc1ccc(C)cc1)c1cc(C)ccc1OC(C)=O
InChIInChI=1S/C22H22O3/c1-15-5-8-19(9-6-15)10-11-20(14-17(3)23)21-13-16(2)7-12-22(21)25-18(4)24/h5-9,12-13,20H,14H2,1-4H3
InChIKeyQVOYYUBOZQSNAA-UHFFFAOYSA-N
XLogP4.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

[5-methyl-2-[3-(4-methylphenyl)prop-2-ynoyl]phenyl] acetate
CID 154710336
[4-methyl-2-(2-phenylethynyl)phenyl] acetate
CID 10610675
ethyl 2-hydroxy-4-(4-methylphenyl)but-3-ynoate
CID 118648324
[2-butan-2-yl-4-(4-methylphenyl)phenyl] acetate
CID 166105483
3-amino-3-(2-methoxy-5-methylphenyl)propanehydrazide
CID 116848730
3-hydroxy-3-(2-methoxy-5-methylphenyl)propanoic acid
CID 82366721
[2-[[2-acetyloxy-3-[(2-acetyloxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]-4-methylphenyl] acetate
CID 13064246
4-(2-bromo-4-methylphenoxy)pentan-2-one
CID 64699329
methyl 3-acetyloxy-2-methylidene-5-(4-methylphenyl)pent-4-ynoate
CID 71764977
3-chloro-3-(2-methoxy-5-methylphenyl)propanoic acid
CID 82366778
(2-chlorosulfonyl-4-methylphenyl) acetate
CID 55279906
(7-methylnaphthalen-1-yl) acetate
CID 14143437

Frequently Asked Questions

What is the IUPAC name of [4-methyl-2-[1-(4-methylphenyl)-5-oxohex-1-yn-3-yl]phenyl] acetate?
The IUPAC name of [4-methyl-2-[1-(4-methylphenyl)-5-oxohex-1-yn-3-yl]phenyl] acetate (CID 122218912) is [4-methyl-2-[1-(4-methylphenyl)-5-oxohex-1-yn-3-yl]phenyl] acetate.
What is the SMILES notation for [4-methyl-2-[1-(4-methylphenyl)-5-oxohex-1-yn-3-yl]phenyl] acetate?
The canonical SMILES for [4-methyl-2-[1-(4-methylphenyl)-5-oxohex-1-yn-3-yl]phenyl] acetate is CC(=O)CC(C#Cc1ccc(C)cc1)c1cc(C)ccc1OC(C)=O.
What is the InChIKey of [4-methyl-2-[1-(4-methylphenyl)-5-oxohex-1-yn-3-yl]phenyl] acetate?
The InChIKey is QVOYYUBOZQSNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O3/c1-15-5-8-19(9-6-15)10-11-20(14-17(3)23)21-13-16(2)7-12-22(21)25-18(4)24/h5-9,12-13,20H,14H2,1-4H3.
What are the key properties of [4-methyl-2-[1-(4-methylphenyl)-5-oxohex-1-yn-3-yl]phenyl] acetate?
[4-methyl-2-[1-(4-methylphenyl)-5-oxohex-1-yn-3-yl]phenyl] acetate has a molecular weight of 334.42 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-2-[1-(4-methylphenyl)-5-oxohex-1-yn-3-yl]phenyl] acetate is sourced from PubChem (CID 122218912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).