2-methyl-3-(1-phenylmethoxyethyl)pent-4-ynoic acid

C15H18O3 — CID 71346287

IUPAC2-methyl-3-(1-phenylmethoxyethyl)pent-4-ynoic acid
SMILESC#CC(C(C)OCc1ccccc1)C(C)C(=O)O
InChIInChI=1S/C15H18O3/c1-4-14(11(2)15(16)17)12(3)18-10-13-8-6-5-7-9-13/h1,5-9,11-12,14H,10H2,2-3H3,(H,16,17)
InChIKeyFZSVTYBIKZPRKT-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.56
Rot. Bonds6

About 2-methyl-3-(1-phenylmethoxyethyl)pent-4-ynoic acid

2-methyl-3-(1-phenylmethoxyethyl)pent-4-ynoic acid (PubChem CID 71346287) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-methyl-3-(1-phenylmethoxyethyl)pent-4-ynoic acid.

Molecular Properties

Compound Name2-methyl-3-(1-phenylmethoxyethyl)pent-4-ynoic acid
PubChem CID71346287
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name2-methyl-3-(1-phenylmethoxyethyl)pent-4-ynoic acid
SMILESC#CC(C(C)OCc1ccccc1)C(C)C(=O)O
InChIInChI=1S/C15H18O3/c1-4-14(11(2)15(16)17)12(3)18-10-13-8-6-5-7-9-13/h1,5-9,11-12,14H,10H2,2-3H3,(H,16,17)
InChIKeyFZSVTYBIKZPRKT-UHFFFAOYSA-N
XLogP2.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methyl-3-(1-phenylmethoxyethyl)pent-4-ynoic 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

(2R,4S)-2,3-dimethyl-4-phenylmethoxypentanoic acid
CID 134864943
[(2R,3R)-3-[(1S)-1-isocyanatoethyl]pent-4-yn-2-yl]oxymethylbenzene
CID 10610250
(3S,4S)-4-phenylmethoxypent-1-yn-3-amine
CID 130942712
2-amino-3-phenylmethoxybutanoic acid;hydrochloride
CID 53434211
(2R,3R)-2-[(1R)-1-aminoethyl]-3-phenylmethoxybutanoic acid
CID 10799879
(3S)-2,3-dimethyl-5-phenylmethoxyhexanoic acid
CID 175615592
(2S)-2-phenylmethoxypropane-1,1-diol
CID 141364024
[(2R)-3-methylbutan-2-yl]oxymethylbenzene
CID 59976472
benzyl (2R,3S)-2-amino-3-phenylmethoxybutanoate
CID 7019780
3-[(4-chlorophenyl)methoxy]-2-methylbutanoic acid
CID 174667439
(2S,3S,5R)-5-chloro-3-hydroxy-2-methyl-5-phenylmethoxypentanoic acid
CID 175615578
2,3-dimethyl-4-phenylmethoxybutanoic acid
CID 85340536

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(1-phenylmethoxyethyl)pent-4-ynoic acid?
The IUPAC name of 2-methyl-3-(1-phenylmethoxyethyl)pent-4-ynoic acid (CID 71346287) is 2-methyl-3-(1-phenylmethoxyethyl)pent-4-ynoic acid.
What is the SMILES notation for 2-methyl-3-(1-phenylmethoxyethyl)pent-4-ynoic acid?
The canonical SMILES for 2-methyl-3-(1-phenylmethoxyethyl)pent-4-ynoic acid is C#CC(C(C)OCc1ccccc1)C(C)C(=O)O.
What is the InChIKey of 2-methyl-3-(1-phenylmethoxyethyl)pent-4-ynoic acid?
The InChIKey is FZSVTYBIKZPRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-4-14(11(2)15(16)17)12(3)18-10-13-8-6-5-7-9-13/h1,5-9,11-12,14H,10H2,2-3H3,(H,16,17).
What are the key properties of 2-methyl-3-(1-phenylmethoxyethyl)pent-4-ynoic acid?
2-methyl-3-(1-phenylmethoxyethyl)pent-4-ynoic acid has a molecular weight of 246.31 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(1-phenylmethoxyethyl)pent-4-ynoic acid is sourced from PubChem (CID 71346287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).