(4-methylphenyl) hex-2-ynoate

C13H14O2 — CID 164665119

IUPAC(4-methylphenyl) hex-2-ynoate
SMILESCCCC#CC(=O)Oc1ccc(C)cc1
InChIInChI=1S/C13H14O2/c1-3-4-5-6-13(14)15-12-9-7-11(2)8-10-12/h7-10H,3-4H2,1-2H3
InChIKeyXGJIPOWPXSCFHH-UHFFFAOYSA-N
MW202.25 g/mol
LogP2.70
Rot. Bonds2

About (4-methylphenyl) hex-2-ynoate

(4-methylphenyl) hex-2-ynoate (PubChem CID 164665119) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is (4-methylphenyl) hex-2-ynoate.

Molecular Properties

Compound Name(4-methylphenyl) hex-2-ynoate
PubChem CID164665119
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name(4-methylphenyl) hex-2-ynoate
SMILESCCCC#CC(=O)Oc1ccc(C)cc1
InChIInChI=1S/C13H14O2/c1-3-4-5-6-13(14)15-12-9-7-11(2)8-10-12/h7-10H,3-4H2,1-2H3
InChIKeyXGJIPOWPXSCFHH-UHFFFAOYSA-N
XLogP2.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

bis(4-methylphenyl) butanedioate
CID 14740597
(4-methylphenyl) hydrogen carbonate
CID 19016637
bis(4-methylphenyl) carbonate;ethane
CID 145416039
tris(4-methylphenyl) benzene-1,3,5-tricarboxylate
CID 54080093
(4-methylphenyl) acetate;zinc
CID 159589232
bis(4-methylphenyl) hexanedioate
CID 521615
(4-methylphenyl) 2-ethylsulfonylacetate
CID 86219817
(4-methylphenyl) 3-(4-methylphenyl)-3-oxopropanoate
CID 134919808
N-ethoxyformamide;ethyl (4-methylphenyl) carbonate
CID 146420977
(4-methylphenyl) 4-butoxybenzoate
CID 23011518
1-(4-methoxyphenyl)hept-3-yn-1-one
CID 175020009
hydroxy (4-methylphenyl) carbonate
CID 142152558

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) hex-2-ynoate?
The IUPAC name of (4-methylphenyl) hex-2-ynoate (CID 164665119) is (4-methylphenyl) hex-2-ynoate.
What is the SMILES notation for (4-methylphenyl) hex-2-ynoate?
The canonical SMILES for (4-methylphenyl) hex-2-ynoate is CCCC#CC(=O)Oc1ccc(C)cc1.
What is the InChIKey of (4-methylphenyl) hex-2-ynoate?
The InChIKey is XGJIPOWPXSCFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2/c1-3-4-5-6-13(14)15-12-9-7-11(2)8-10-12/h7-10H,3-4H2,1-2H3.
What are the key properties of (4-methylphenyl) hex-2-ynoate?
(4-methylphenyl) hex-2-ynoate has a molecular weight of 202.25 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) hex-2-ynoate is sourced from PubChem (CID 164665119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).