butyl 4-ethynylbenzoate

C13H14O2 — CID 57247768

IUPACbutyl 4-ethynylbenzoate
SMILESC#Cc1ccc(C(=O)OCCCC)cc1
InChIInChI=1S/C13H14O2/c1-3-5-10-15-13(14)12-8-6-11(4-2)7-9-12/h2,6-9H,3,5,10H2,1H3
InChIKeyQLANUZIJWBGOAO-UHFFFAOYSA-N
MW202.25 g/mol
LogP2.62
Rot. Bonds4

About butyl 4-ethynylbenzoate

butyl 4-ethynylbenzoate (PubChem CID 57247768) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is butyl 4-ethynylbenzoate.

Molecular Properties

Compound Namebutyl 4-ethynylbenzoate
PubChem CID57247768
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Namebutyl 4-ethynylbenzoate
SMILESC#Cc1ccc(C(=O)OCCCC)cc1
InChIInChI=1S/C13H14O2/c1-3-5-10-15-13(14)12-8-6-11(4-2)7-9-12/h2,6-9H,3,5,10H2,1H3
InChIKeyQLANUZIJWBGOAO-UHFFFAOYSA-N
XLogP2.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

octadecyl 4-ethynylbenzoate
CID 101180041
heptyl 4-ethynylbenzoate
CID 118588387
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
8-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyoctyl 4-ethynylbenzoate
CID 141224319
azane;butyl 4-aminobenzoate
CID 175088613
butyl 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate
CID 59499602
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204
butyl 4-(4-butoxycarbonylphenoxy)benzoate
CID 139890645
pentyl 4-cyanobenzoate
CID 531615
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
propyl 4-butoxybenzoate
CID 43389566

Frequently Asked Questions

What is the IUPAC name of butyl 4-ethynylbenzoate?
The IUPAC name of butyl 4-ethynylbenzoate (CID 57247768) is butyl 4-ethynylbenzoate.
What is the SMILES notation for butyl 4-ethynylbenzoate?
The canonical SMILES for butyl 4-ethynylbenzoate is C#Cc1ccc(C(=O)OCCCC)cc1.
What is the InChIKey of butyl 4-ethynylbenzoate?
The InChIKey is QLANUZIJWBGOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2/c1-3-5-10-15-13(14)12-8-6-11(4-2)7-9-12/h2,6-9H,3,5,10H2,1H3.
What are the key properties of butyl 4-ethynylbenzoate?
butyl 4-ethynylbenzoate has a molecular weight of 202.25 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-ethynylbenzoate is sourced from PubChem (CID 57247768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).