methyl 7-acetyloxy-4-hydroxy-7-phenylhept-2-ynoate

C16H18O5 — CID 101438911

IUPACmethyl 7-acetyloxy-4-hydroxy-7-phenylhept-2-ynoate
SMILESCOC(=O)C#CC(O)CCC(OC(C)=O)c1ccccc1
InChIInChI=1S/C16H18O5/c1-12(17)21-15(13-6-4-3-5-7-13)10-8-14(18)9-11-16(19)20-2/h3-7,14-15,18H,8,10H2,1-2H3
InChIKeyMUEYVBNCUWLXTD-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.61
Rot. Bonds5

About methyl 7-acetyloxy-4-hydroxy-7-phenylhept-2-ynoate

methyl 7-acetyloxy-4-hydroxy-7-phenylhept-2-ynoate (PubChem CID 101438911) has the molecular formula C16H18O5 and a molecular weight of 290.32 g/mol. Its IUPAC name is methyl 7-acetyloxy-4-hydroxy-7-phenylhept-2-ynoate.

Molecular Properties

Compound Namemethyl 7-acetyloxy-4-hydroxy-7-phenylhept-2-ynoate
PubChem CID101438911
Molecular FormulaC16H18O5
Molecular Weight290.32 g/mol
Exact Mass290.12
IUPAC Namemethyl 7-acetyloxy-4-hydroxy-7-phenylhept-2-ynoate
SMILESCOC(=O)C#CC(O)CCC(OC(C)=O)c1ccccc1
InChIInChI=1S/C16H18O5/c1-12(17)21-15(13-6-4-3-5-7-13)10-8-14(18)9-11-16(19)20-2/h3-7,14-15,18H,8,10H2,1-2H3
InChIKeyMUEYVBNCUWLXTD-UHFFFAOYSA-N
XLogP1.61
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 7-acetyloxy-4-hydroxy-7-phenylhept-2-ynoate 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

methyl 10-acetyloxy-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-10-phenyldec-2-ynoate
CID 23635699
[(1S)-1-phenylpentyl] acetate
CID 12651064
[4-(methylamino)-4-oxo-1-phenylbutyl] acetate
CID 71678078
[(1R)-2-methoxy-1-phenylethyl] acetate
CID 101055201
methyl (4S)-4-[(2R)-2-acetyloxy-2-phenylacetyl]oxyoct-7-en-2-ynoate
CID 44551188
[1-phenyl-2-(propan-2-ylamino)ethyl] acetate
CID 54509010
[(1R)-4-acetyloxy-5-amino-6-ethoxy-7-hydroxy-7-methoxy-1-phenylheptyl] acetate
CID 163625520
[2-(tert-butylamino)-1-phenylethyl] acetate
CID 174893597
[(E)-8-acetyloxy-1,8-diphenyloct-5-enyl] acetate
CID 66559815
3-acetyloxy-3-phenylpropanoic acid;1,1'-biphenyl
CID 19790806
[2-[4-(2-acetyloxy-2-phenylethyl)piperazin-1-yl]-1-phenylethyl] acetate
CID 22297806
methyl 4-hydroxy-4-(2-methylphenyl)but-2-ynoate
CID 86096725

Frequently Asked Questions

What is the IUPAC name of methyl 7-acetyloxy-4-hydroxy-7-phenylhept-2-ynoate?
The IUPAC name of methyl 7-acetyloxy-4-hydroxy-7-phenylhept-2-ynoate (CID 101438911) is methyl 7-acetyloxy-4-hydroxy-7-phenylhept-2-ynoate.
What is the SMILES notation for methyl 7-acetyloxy-4-hydroxy-7-phenylhept-2-ynoate?
The canonical SMILES for methyl 7-acetyloxy-4-hydroxy-7-phenylhept-2-ynoate is COC(=O)C#CC(O)CCC(OC(C)=O)c1ccccc1.
What is the InChIKey of methyl 7-acetyloxy-4-hydroxy-7-phenylhept-2-ynoate?
The InChIKey is MUEYVBNCUWLXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O5/c1-12(17)21-15(13-6-4-3-5-7-13)10-8-14(18)9-11-16(19)20-2/h3-7,14-15,18H,8,10H2,1-2H3.
What are the key properties of methyl 7-acetyloxy-4-hydroxy-7-phenylhept-2-ynoate?
methyl 7-acetyloxy-4-hydroxy-7-phenylhept-2-ynoate has a molecular weight of 290.32 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-acetyloxy-4-hydroxy-7-phenylhept-2-ynoate is sourced from PubChem (CID 101438911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).