3-(2,5-dimethoxy-4-methylphenyl)prop-2-ynyl acetate

C14H16O4 — CID 118253185

IUPAC3-(2,5-dimethoxy-4-methylphenyl)prop-2-ynyl acetate
SMILESCOc1cc(C#CCOC(C)=O)c(OC)cc1C
InChIInChI=1S/C14H16O4/c1-10-8-14(17-4)12(9-13(10)16-3)6-5-7-18-11(2)15/h8-9H,7H2,1-4H3
InChIKeyFEEZDLZAVFJLHN-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.93
Rot. Bonds3

About 3-(2,5-dimethoxy-4-methylphenyl)prop-2-ynyl acetate

3-(2,5-dimethoxy-4-methylphenyl)prop-2-ynyl acetate (PubChem CID 118253185) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-(2,5-dimethoxy-4-methylphenyl)prop-2-ynyl acetate.

Molecular Properties

Compound Name3-(2,5-dimethoxy-4-methylphenyl)prop-2-ynyl acetate
PubChem CID118253185
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name3-(2,5-dimethoxy-4-methylphenyl)prop-2-ynyl acetate
SMILESCOc1cc(C#CCOC(C)=O)c(OC)cc1C
InChIInChI=1S/C14H16O4/c1-10-8-14(17-4)12(9-13(10)16-3)6-5-7-18-11(2)15/h8-9H,7H2,1-4H3
InChIKeyFEEZDLZAVFJLHN-UHFFFAOYSA-N
XLogP1.93
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxy-2,5-dimethylphenyl)prop-2-ynoic acid
CID 82076876
3-[5-(3-hydroxyprop-1-ynyl)-2,4-dimethoxyphenyl]prop-2-yn-1-ol
CID 71346014
ethyl acetate;1-methoxy-2,4-dimethylbenzene
CID 174810221
1,4-dimethoxy-2,5-dimethylbenzene;dihydrochloride
CID 172845974
2,5-dimethoxy-4-methylbenzamide
CID 82491295
3-(2-methoxyphenyl)prop-2-ynyl benzoate
CID 162397532
2-(3-methoxy-4-methylphenyl)ethyl acetate
CID 58508848
1-(2,4-dimethoxy-5-methylphenyl)propan-2-one
CID 24721213
1-but-1-ynyl-2,5-dimethoxy-4-prop-1-ynylbenzene
CID 90345827
ethane;1-methoxy-2,4,5-trimethylbenzene
CID 143418687
4-(2,4-dimethoxyphenyl)but-3-ynamide
CID 170473317
1-(4-methoxy-2,5-dimethylphenyl)pentane-1,4-dione
CID 94686157

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethoxy-4-methylphenyl)prop-2-ynyl acetate?
The IUPAC name of 3-(2,5-dimethoxy-4-methylphenyl)prop-2-ynyl acetate (CID 118253185) is 3-(2,5-dimethoxy-4-methylphenyl)prop-2-ynyl acetate.
What is the SMILES notation for 3-(2,5-dimethoxy-4-methylphenyl)prop-2-ynyl acetate?
The canonical SMILES for 3-(2,5-dimethoxy-4-methylphenyl)prop-2-ynyl acetate is COc1cc(C#CCOC(C)=O)c(OC)cc1C.
What is the InChIKey of 3-(2,5-dimethoxy-4-methylphenyl)prop-2-ynyl acetate?
The InChIKey is FEEZDLZAVFJLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-10-8-14(17-4)12(9-13(10)16-3)6-5-7-18-11(2)15/h8-9H,7H2,1-4H3.
What are the key properties of 3-(2,5-dimethoxy-4-methylphenyl)prop-2-ynyl acetate?
3-(2,5-dimethoxy-4-methylphenyl)prop-2-ynyl acetate has a molecular weight of 248.28 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethoxy-4-methylphenyl)prop-2-ynyl acetate is sourced from PubChem (CID 118253185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).