2-pent-4-ynoyloxybenzoic acid

C12H10O4 — CID 102103657

IUPAC2-pent-4-ynoyloxybenzoic acid
SMILESC#CCCC(=O)Oc1ccccc1C(=O)O
InChIInChI=1S/C12H10O4/c1-2-3-8-11(13)16-10-7-5-4-6-9(10)12(14)15/h1,4-7H,3,8H2,(H,14,15)
InChIKeyWZLZTANLGKKSJO-UHFFFAOYSA-N
MW218.21 g/mol
LogP1.70
Rot. Bonds4

About 2-pent-4-ynoyloxybenzoic acid

2-pent-4-ynoyloxybenzoic acid (PubChem CID 102103657) has the molecular formula C12H10O4 and a molecular weight of 218.21 g/mol. Its IUPAC name is 2-pent-4-ynoyloxybenzoic acid.

Molecular Properties

Compound Name2-pent-4-ynoyloxybenzoic acid
PubChem CID102103657
Molecular FormulaC12H10O4
Molecular Weight218.21 g/mol
Exact Mass218.06
IUPAC Name2-pent-4-ynoyloxybenzoic acid
SMILESC#CCCC(=O)Oc1ccccc1C(=O)O
InChIInChI=1S/C12H10O4/c1-2-3-8-11(13)16-10-7-5-4-6-9(10)12(14)15/h1,4-7H,3,8H2,(H,14,15)
InChIKeyWZLZTANLGKKSJO-UHFFFAOYSA-N
XLogP1.70
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-nitrophenyl) pent-4-ynoate
CID 137365147
2-(6-bromohexanoyloxy)benzoic acid
CID 91612936
2-[3-(4-fluorophenyl)propanoyloxy]benzoic acid
CID 54419547
2-henicosa-4,7,10,13,16,19-hexaenoyloxybenzoic acid
CID 123878654
2-[2-(but-3-ynylamino)ethoxy]benzoic acid
CID 103251096
2-(2-ethoxyacetyl)oxybenzoic acid
CID 163885904
2-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-(2-hydroxybenzoyl)oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxy-4-oxobutanoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoic acid
CID 174418504
2-(2-methylpropanoyloxy)benzoic acid
CID 54224926
2-(4-propylnonanoyloxy)benzoic acid
CID 142701895
2-[2-(ethylamino)acetyl]oxybenzoic acid;hydrochloride
CID 175170820
[2-(2-butanoyloxybenzoyl)phenyl] butanoate
CID 139701045
2-[2-[4-(nitrooxymethyl)phenyl]acetyl]oxybenzoic acid
CID 16747516

Frequently Asked Questions

What is the IUPAC name of 2-pent-4-ynoyloxybenzoic acid?
The IUPAC name of 2-pent-4-ynoyloxybenzoic acid (CID 102103657) is 2-pent-4-ynoyloxybenzoic acid.
What is the SMILES notation for 2-pent-4-ynoyloxybenzoic acid?
The canonical SMILES for 2-pent-4-ynoyloxybenzoic acid is C#CCCC(=O)Oc1ccccc1C(=O)O.
What is the InChIKey of 2-pent-4-ynoyloxybenzoic acid?
The InChIKey is WZLZTANLGKKSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O4/c1-2-3-8-11(13)16-10-7-5-4-6-9(10)12(14)15/h1,4-7H,3,8H2,(H,14,15).
What are the key properties of 2-pent-4-ynoyloxybenzoic acid?
2-pent-4-ynoyloxybenzoic acid has a molecular weight of 218.21 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pent-4-ynoyloxybenzoic acid is sourced from PubChem (CID 102103657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).