ethyl 3-(2-methylphenyl)prop-2-ynoate

C12H12O2 — CID 10397588

IUPACethyl 3-(2-methylphenyl)prop-2-ynoate
SMILESCCOC(=O)C#Cc1ccccc1C
InChIInChI=1S/C12H12O2/c1-3-14-12(13)9-8-11-7-5-4-6-10(11)2/h4-7H,3H2,1-2H3
InChIKeyCWXGWDMRDPUIRJ-UHFFFAOYSA-N
MW188.23 g/mol
LogP1.91
Rot. Bonds1

About ethyl 3-(2-methylphenyl)prop-2-ynoate

ethyl 3-(2-methylphenyl)prop-2-ynoate (PubChem CID 10397588) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is ethyl 3-(2-methylphenyl)prop-2-ynoate.

Molecular Properties

Compound Nameethyl 3-(2-methylphenyl)prop-2-ynoate
PubChem CID10397588
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Nameethyl 3-(2-methylphenyl)prop-2-ynoate
SMILESCCOC(=O)C#Cc1ccccc1C
InChIInChI=1S/C12H12O2/c1-3-14-12(13)9-8-11-7-5-4-6-10(11)2/h4-7H,3H2,1-2H3
InChIKeyCWXGWDMRDPUIRJ-UHFFFAOYSA-N
XLogP1.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-methylphenyl)prop-2-ynoate?
The IUPAC name of ethyl 3-(2-methylphenyl)prop-2-ynoate (CID 10397588) is ethyl 3-(2-methylphenyl)prop-2-ynoate.
What is the SMILES notation for ethyl 3-(2-methylphenyl)prop-2-ynoate?
The canonical SMILES for ethyl 3-(2-methylphenyl)prop-2-ynoate is CCOC(=O)C#Cc1ccccc1C.
What is the InChIKey of ethyl 3-(2-methylphenyl)prop-2-ynoate?
The InChIKey is CWXGWDMRDPUIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2/c1-3-14-12(13)9-8-11-7-5-4-6-10(11)2/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 3-(2-methylphenyl)prop-2-ynoate?
ethyl 3-(2-methylphenyl)prop-2-ynoate has a molecular weight of 188.23 g/mol, XLogP of 1.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-methylphenyl)prop-2-ynoate is sourced from PubChem (CID 10397588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).