methyl 4-buta-1,3-diynylbenzoate

C12H8O2 — CID 15492919

IUPACmethyl 4-buta-1,3-diynylbenzoate
SMILESC#CC#Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C12H8O2/c1-3-4-5-10-6-8-11(9-7-10)12(13)14-2/h1,6-9H,2H3
InChIKeyIJDGJZXYQNCCGY-UHFFFAOYSA-N
MW184.19 g/mol
LogP1.46
Rot. Bonds1

About methyl 4-buta-1,3-diynylbenzoate

methyl 4-buta-1,3-diynylbenzoate (PubChem CID 15492919) has the molecular formula C12H8O2 and a molecular weight of 184.19 g/mol. Its IUPAC name is methyl 4-buta-1,3-diynylbenzoate.

Molecular Properties

Compound Namemethyl 4-buta-1,3-diynylbenzoate
PubChem CID15492919
Molecular FormulaC12H8O2
Molecular Weight184.19 g/mol
Exact Mass184.05
IUPAC Namemethyl 4-buta-1,3-diynylbenzoate
SMILESC#CC#Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C12H8O2/c1-3-4-5-10-6-8-11(9-7-10)12(13)14-2/h1,6-9H,2H3
InChIKeyIJDGJZXYQNCCGY-UHFFFAOYSA-N
XLogP1.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 51.46
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

methyl 4-ethynylbenzoate
CID 640163
methyl 4-[2-[3,5-bis[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 67068299
methyl 4-(2-bromoethynyl)benzoate;propan-2-one
CID 153322482
methyl 4-octa-1,3,5,7-tetraynoxybenzoate
CID 58627149
methyl 4-(3-hydroxybut-1-ynyl)benzoate
CID 23006394
methyl 4-(2-methylsulfonylethynyl)benzoate
CID 175594903
methyl 4-nona-1,3-diynylbenzoate
CID 11184372
methyl 4-[4-(2,2-difluorocyclopropyl)buta-1,3-diynyl]benzoate
CID 59417573
methyl 4-[4-(4-hexa-1,3,5-triynoxyphenyl)phenyl]benzoate
CID 59046859
methyl 4-[2-tri(propan-2-yl)silylethynyl]benzoate
CID 162416896
methyl 4-[3-(4-methylsulfanylphenyl)prop-2-ynoyl]benzoate
CID 11702309
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958

Frequently Asked Questions

What is the IUPAC name of methyl 4-buta-1,3-diynylbenzoate?
The IUPAC name of methyl 4-buta-1,3-diynylbenzoate (CID 15492919) is methyl 4-buta-1,3-diynylbenzoate.
What is the SMILES notation for methyl 4-buta-1,3-diynylbenzoate?
The canonical SMILES for methyl 4-buta-1,3-diynylbenzoate is C#CC#Cc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-buta-1,3-diynylbenzoate?
The InChIKey is IJDGJZXYQNCCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O2/c1-3-4-5-10-6-8-11(9-7-10)12(13)14-2/h1,6-9H,2H3.
What are the key properties of methyl 4-buta-1,3-diynylbenzoate?
methyl 4-buta-1,3-diynylbenzoate has a molecular weight of 184.19 g/mol, XLogP of 1.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-buta-1,3-diynylbenzoate is sourced from PubChem (CID 15492919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).