pent-3-ynyl 2-(2-methylphenyl)acetate

C14H16O2 — CID 75453317

IUPACpent-3-ynyl 2-(2-methylphenyl)acetate
SMILESCC#CCCOC(=O)Cc1ccccc1C
InChIInChI=1S/C14H16O2/c1-3-4-7-10-16-14(15)11-13-9-6-5-8-12(13)2/h5-6,8-9H,7,10-11H2,1-2H3
InChIKeyHVWBRMPYSIOCHU-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.49
Rot. Bonds4

About pent-3-ynyl 2-(2-methylphenyl)acetate

pent-3-ynyl 2-(2-methylphenyl)acetate (PubChem CID 75453317) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is pent-3-ynyl 2-(2-methylphenyl)acetate.

Molecular Properties

Compound Namepent-3-ynyl 2-(2-methylphenyl)acetate
PubChem CID75453317
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Namepent-3-ynyl 2-(2-methylphenyl)acetate
SMILESCC#CCCOC(=O)Cc1ccccc1C
InChIInChI=1S/C14H16O2/c1-3-4-7-10-16-14(15)11-13-9-6-5-8-12(13)2/h5-6,8-9H,7,10-11H2,1-2H3
InChIKeyHVWBRMPYSIOCHU-UHFFFAOYSA-N
XLogP2.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 2-(2-methylphenyl)acetate
CID 78830183
2-propan-2-yloxyethyl 2-(2-methylphenyl)acetate
CID 78831089
3-trimethoxysilylpropyl 2-(2-methylphenyl)acetate
CID 140788680
7-methyloctyl 2-(2-methylphenyl)acetate
CID 140794921
ethane;methyl 2-(2-methylphenyl)acetate
CID 142489189
ethyl 2-[2-(2-oxo-2-propoxyethyl)phenyl]acetate
CID 140674199
potassium;hydride;phosphanyl 2-(2-methylphenyl)acetate
CID 174951239
2-(2-methylphenyl)acetic acid
CID 67440217
[2-(tert-butylamino)-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 7489138
[2-(2-methylanilino)-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 7489270
1-(2-methylphenyl)hept-5-yn-3-one
CID 105084145
[2-[acetyl(methyl)amino]-2-methylpropyl] 2-(2-methylphenyl)acetate
CID 102404412

Frequently Asked Questions

What is the IUPAC name of pent-3-ynyl 2-(2-methylphenyl)acetate?
The IUPAC name of pent-3-ynyl 2-(2-methylphenyl)acetate (CID 75453317) is pent-3-ynyl 2-(2-methylphenyl)acetate.
What is the SMILES notation for pent-3-ynyl 2-(2-methylphenyl)acetate?
The canonical SMILES for pent-3-ynyl 2-(2-methylphenyl)acetate is CC#CCCOC(=O)Cc1ccccc1C.
What is the InChIKey of pent-3-ynyl 2-(2-methylphenyl)acetate?
The InChIKey is HVWBRMPYSIOCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2/c1-3-4-7-10-16-14(15)11-13-9-6-5-8-12(13)2/h5-6,8-9H,7,10-11H2,1-2H3.
What are the key properties of pent-3-ynyl 2-(2-methylphenyl)acetate?
pent-3-ynyl 2-(2-methylphenyl)acetate has a molecular weight of 216.28 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pent-3-ynyl 2-(2-methylphenyl)acetate is sourced from PubChem (CID 75453317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).