3-[3-(dec-2-ynoxymethyl)phenyl]propanoic acid

C20H28O3 — CID 19739542

IUPAC3-[3-(dec-2-ynoxymethyl)phenyl]propanoic acid
SMILESCCCCCCCC#CCOCc1cccc(CCC(=O)O)c1
InChIInChI=1S/C20H28O3/c1-2-3-4-5-6-7-8-9-15-23-17-19-12-10-11-18(16-19)13-14-20(21)22/h10-12,16H,2-7,13-15,17H2,1H3,(H,21,22)
InChIKeyUIWWUUBHAMHQNE-UHFFFAOYSA-N
MW316.44 g/mol
LogP4.58
Rot. Bonds11

About 3-[3-(dec-2-ynoxymethyl)phenyl]propanoic acid

3-[3-(dec-2-ynoxymethyl)phenyl]propanoic acid (PubChem CID 19739542) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is 3-[3-(dec-2-ynoxymethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(dec-2-ynoxymethyl)phenyl]propanoic acid
PubChem CID19739542
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name3-[3-(dec-2-ynoxymethyl)phenyl]propanoic acid
SMILESCCCCCCCC#CCOCc1cccc(CCC(=O)O)c1
InChIInChI=1S/C20H28O3/c1-2-3-4-5-6-7-8-9-15-23-17-19-12-10-11-18(16-19)13-14-20(21)22/h10-12,16H,2-7,13-15,17H2,1H3,(H,21,22)
InChIKeyUIWWUUBHAMHQNE-UHFFFAOYSA-N
XLogP4.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[3-(dec-2-ynoxymethyl)phenyl]propanoic 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

3-[3-(nonoxymethyl)phenyl]propanoic acid
CID 67860253
icos-13-ynoxymethylbenzene
CID 134976299
1-O-(3-phenylpropyl) 4-O-tridec-2-ynyl butanedioate
CID 91710213
benzyl tetradec-3-ynoate
CID 12027074
3-[3-[[butyl(methyl)amino]methyl]phenyl]propanoic acid
CID 84758615
docosa-7,15-diynoic acid
CID 87546312
dotriacont-13-ynoic acid
CID 16654690
pentacos-6-ynoic acid
CID 71542375
octadeca-4,8-diynoic acid
CID 5312650
hexadec-5-ynoic acid
CID 15958429
3-(3-methoxyphenyl)propanoic acid;2-phenoxyundecanoic acid
CID 70199280
dec-3-ynylbenzene
CID 13130420

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dec-2-ynoxymethyl)phenyl]propanoic acid?
The IUPAC name of 3-[3-(dec-2-ynoxymethyl)phenyl]propanoic acid (CID 19739542) is 3-[3-(dec-2-ynoxymethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-(dec-2-ynoxymethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[3-(dec-2-ynoxymethyl)phenyl]propanoic acid is CCCCCCCC#CCOCc1cccc(CCC(=O)O)c1.
What is the InChIKey of 3-[3-(dec-2-ynoxymethyl)phenyl]propanoic acid?
The InChIKey is UIWWUUBHAMHQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3/c1-2-3-4-5-6-7-8-9-15-23-17-19-12-10-11-18(16-19)13-14-20(21)22/h10-12,16H,2-7,13-15,17H2,1H3,(H,21,22).
What are the key properties of 3-[3-(dec-2-ynoxymethyl)phenyl]propanoic acid?
3-[3-(dec-2-ynoxymethyl)phenyl]propanoic acid has a molecular weight of 316.44 g/mol, XLogP of 4.58, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dec-2-ynoxymethyl)phenyl]propanoic acid is sourced from PubChem (CID 19739542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).