2-pent-3-yn-2-yloxybenzoic acid

C12H12O3 — CID 139639377

IUPAC2-pent-3-yn-2-yloxybenzoic acid
SMILESCC#CC(C)Oc1ccccc1C(=O)O
InChIInChI=1S/C12H12O3/c1-3-6-9(2)15-11-8-5-4-7-10(11)12(13)14/h4-5,7-9H,1-2H3,(H,13,14)
InChIKeyPCPWXMDICVMJBV-UHFFFAOYSA-N
MW204.22 g/mol
LogP2.18
Rot. Bonds3

About 2-pent-3-yn-2-yloxybenzoic acid

2-pent-3-yn-2-yloxybenzoic acid (PubChem CID 139639377) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is 2-pent-3-yn-2-yloxybenzoic acid.

Molecular Properties

Compound Name2-pent-3-yn-2-yloxybenzoic acid
PubChem CID139639377
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name2-pent-3-yn-2-yloxybenzoic acid
SMILESCC#CC(C)Oc1ccccc1C(=O)O
InChIInChI=1S/C12H12O3/c1-3-6-9(2)15-11-8-5-4-7-10(11)12(13)14/h4-5,7-9H,1-2H3,(H,13,14)
InChIKeyPCPWXMDICVMJBV-UHFFFAOYSA-N
XLogP2.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-pent-3-yn-2-yloxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

carbonic acid;bis(2-propan-2-yloxybenzoic acid)
CID 66629297
2-prop-1-ynoxybenzoic acid
CID 67413245
2-(2-methyl-1-phenylpropoxy)benzoic acid
CID 66602603
2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoic acid
CID 69287496
2-methoxybenzoic acid;bis(propan-2-ol)
CID 130236181
phenyl hydrogen carbonate;2-propan-2-yloxybenzoic acid
CID 66628962
2-(2-methylpropanoyloxy)benzoic acid
CID 54224926
2-phenoxybenzoic acid;propan-2-ol
CID 159883753
2-(1-prop-2-enoyloxyethoxy)benzoic acid
CID 18934237
2-[(2R)-octan-2-yl]oxybenzoic acid
CID 29003628
2-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 43084667
2-(1-phenoxyethylperoxy)benzoic acid
CID 21292810

Frequently Asked Questions

What is the IUPAC name of 2-pent-3-yn-2-yloxybenzoic acid?
The IUPAC name of 2-pent-3-yn-2-yloxybenzoic acid (CID 139639377) is 2-pent-3-yn-2-yloxybenzoic acid.
What is the SMILES notation for 2-pent-3-yn-2-yloxybenzoic acid?
The canonical SMILES for 2-pent-3-yn-2-yloxybenzoic acid is CC#CC(C)Oc1ccccc1C(=O)O.
What is the InChIKey of 2-pent-3-yn-2-yloxybenzoic acid?
The InChIKey is PCPWXMDICVMJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-3-6-9(2)15-11-8-5-4-7-10(11)12(13)14/h4-5,7-9H,1-2H3,(H,13,14).
What are the key properties of 2-pent-3-yn-2-yloxybenzoic acid?
2-pent-3-yn-2-yloxybenzoic acid has a molecular weight of 204.22 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pent-3-yn-2-yloxybenzoic acid is sourced from PubChem (CID 139639377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).