methyl 4-ethynylbenzoate

C10H8O2 — CID 640163

IUPACmethyl 4-ethynylbenzoate
SMILESC#Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C10H8O2/c1-3-8-4-6-9(7-5-8)10(11)12-2/h1,4-7H,2H3
InChIKeyJPGRSTBIEYGVNO-UHFFFAOYSA-N
MW160.17 g/mol
LogP1.45
Rot. Bonds1

About methyl 4-ethynylbenzoate

methyl 4-ethynylbenzoate (PubChem CID 640163) has the molecular formula C10H8O2 and a molecular weight of 160.17 g/mol. Its IUPAC name is methyl 4-ethynylbenzoate.

Molecular Properties

Compound Namemethyl 4-ethynylbenzoate
PubChem CID640163
Molecular FormulaC10H8O2
Molecular Weight160.17 g/mol
Exact Mass160.05
IUPAC Namemethyl 4-ethynylbenzoate
SMILESC#Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C10H8O2/c1-3-8-4-6-9(7-5-8)10(11)12-2/h1,4-7H,2H3
InChIKeyJPGRSTBIEYGVNO-UHFFFAOYSA-N
XLogP1.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-ethynylbenzoyl) 4-ethynylbenzoate
CID 141150660
methyl 4-buta-1,3-diynylbenzoate
CID 15492919
methyl 4-[2-[3,5-bis[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 67068299
dimethyl 5-[(4-ethynylphenyl)carbamoylamino]benzene-1,3-dicarboxylate
CID 59499610
4-ethynyl-N-methylbenzamide
CID 14596430
methyl 3-(4-ethynylphenoxy)benzoate
CID 154815146
methyl 4-(2-methylsulfonylethynyl)benzoate
CID 175594903
methyl 4-ethynyl-2-methylbenzoate
CID 22125950
(2,3,4,5,6-pentafluorophenyl) 4-ethynylbenzoate
CID 50936844
ethane;4-ethynyl-N-methylbenzamide
CID 178156727
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
1-N,4-N-dimethylbenzene-1,4-dicarboxamide;dimethyl benzene-1,4-dicarboxylate
CID 158994697

Frequently Asked Questions

What is the IUPAC name of methyl 4-ethynylbenzoate?
The IUPAC name of methyl 4-ethynylbenzoate (CID 640163) is methyl 4-ethynylbenzoate.
What is the SMILES notation for methyl 4-ethynylbenzoate?
The canonical SMILES for methyl 4-ethynylbenzoate is C#Cc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-ethynylbenzoate?
The InChIKey is JPGRSTBIEYGVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O2/c1-3-8-4-6-9(7-5-8)10(11)12-2/h1,4-7H,2H3.
What are the key properties of methyl 4-ethynylbenzoate?
methyl 4-ethynylbenzoate has a molecular weight of 160.17 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethynylbenzoate is sourced from PubChem (CID 640163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).