ethynylbenzene;4-methylbenzoic acid

C16H14O2 — CID 174779581

IUPACethynylbenzene;4-methylbenzoic acid
SMILESC#Cc1ccccc1.Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C8H8O2.C8H6/c1-6-2-4-7(5-3-6)8(9)10;1-2-8-6-4-3-5-7-8/h2-5H,1H3,(H,9,10);1,3-7H
InChIKeyMWMDLQPMUUMNSW-UHFFFAOYSA-N
MW238.29 g/mol
LogP3.36
Rot. Bonds1

About ethynylbenzene;4-methylbenzoic acid

ethynylbenzene;4-methylbenzoic acid (PubChem CID 174779581) has the molecular formula C16H14O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is ethynylbenzene;4-methylbenzoic acid.

Molecular Properties

Compound Nameethynylbenzene;4-methylbenzoic acid
PubChem CID174779581
Molecular FormulaC16H14O2
Molecular Weight238.29 g/mol
Exact Mass238.10
IUPAC Nameethynylbenzene;4-methylbenzoic acid
SMILESC#Cc1ccccc1.Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C8H8O2.C8H6/c1-6-2-4-7(5-3-6)8(9)10;1-2-8-6-4-3-5-7-8/h2-5H,1H3,(H,9,10);1,3-7H
InChIKeyMWMDLQPMUUMNSW-UHFFFAOYSA-N
XLogP3.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

benzoic acid;4-methylbenzoic acid
CID 71272637
4-ethynylbenzoic acid;hydrochloride
CID 87425407
alumane;4-methylbenzoic acid
CID 173230362
CID 158355468
CID 158355468
indigane;4-methylbenzoic acid
CID 173230327
sodium 4-methylbenzoic acid
CID 164511663
cobalt;methane;4-methylbenzoic acid;terephthalic acid;1,4-xylene
CID 158793119
acetic acid;4-methylbenzoic acid
CID 68925030
bromobenzene;4-methylbenzoic acid
CID 175243849
anthracene;4-methylbenzoic acid
CID 175030135
acetonitrile;4-methylbenzoic acid
CID 174694292
4-methylbenzoic acid;molecular nitrogen;hydrochloride
CID 174650579

Frequently Asked Questions

What is the IUPAC name of ethynylbenzene;4-methylbenzoic acid?
The IUPAC name of ethynylbenzene;4-methylbenzoic acid (CID 174779581) is ethynylbenzene;4-methylbenzoic acid.
What is the SMILES notation for ethynylbenzene;4-methylbenzoic acid?
The canonical SMILES for ethynylbenzene;4-methylbenzoic acid is C#Cc1ccccc1.Cc1ccc(C(=O)O)cc1.
What is the InChIKey of ethynylbenzene;4-methylbenzoic acid?
The InChIKey is MWMDLQPMUUMNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2.C8H6/c1-6-2-4-7(5-3-6)8(9)10;1-2-8-6-4-3-5-7-8/h2-5H,1H3,(H,9,10);1,3-7H.
What are the key properties of ethynylbenzene;4-methylbenzoic acid?
ethynylbenzene;4-methylbenzoic acid has a molecular weight of 238.29 g/mol, XLogP of 3.36, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethynylbenzene;4-methylbenzoic acid is sourced from PubChem (CID 174779581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).