but-3-yn-2-yl 5-phenylpentanoate

C15H18O2 — CID 91699543

IUPACbut-3-yn-2-yl 5-phenylpentanoate
SMILESC#CC(C)OC(=O)CCCCc1ccccc1
InChIInChI=1S/C15H18O2/c1-3-13(2)17-15(16)12-8-7-11-14-9-5-4-6-10-14/h1,4-6,9-10,13H,7-8,11-12H2,2H3
InChIKeyJPFQPKFSPTWNOX-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.96
Rot. Bonds6

About but-3-yn-2-yl 5-phenylpentanoate

but-3-yn-2-yl 5-phenylpentanoate (PubChem CID 91699543) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is but-3-yn-2-yl 5-phenylpentanoate.

Molecular Properties

Compound Namebut-3-yn-2-yl 5-phenylpentanoate
PubChem CID91699543
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Namebut-3-yn-2-yl 5-phenylpentanoate
SMILESC#CC(C)OC(=O)CCCCc1ccccc1
InChIInChI=1S/C15H18O2/c1-3-13(2)17-15(16)12-8-7-11-14-9-5-4-6-10-14/h1,4-6,9-10,13H,7-8,11-12H2,2H3
InChIKeyJPFQPKFSPTWNOX-UHFFFAOYSA-N
XLogP2.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methylpentan-2-yl 5-phenylpentanoate
CID 91691729
2,4-dimethylpentan-3-yl 4-phenylbutanoate
CID 146366962
but-3-yn-2-yl 5-bromopentanoate
CID 530702
5-O-but-3-yn-2-yl 1-O-(2-ethylphenyl) pentanedioate
CID 91707471
[1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 6-phenylhexanoate
CID 171342570
acetyl 5-phenylpentanoate
CID 173141097
2-methyl-7-phenylheptan-3-one
CID 13129845
[(2R)-4-phenylbutan-2-yl] dodecanoate
CID 101268268
phenyl 5-phenylpentanoate
CID 10944973
2-methyl-9-phenylnonan-3-one
CID 58366233
1,2-difluoroethyl 4-phenylbutanoate
CID 141160477
1,9-diphenylnonan-5-one
CID 23467830

Frequently Asked Questions

What is the IUPAC name of but-3-yn-2-yl 5-phenylpentanoate?
The IUPAC name of but-3-yn-2-yl 5-phenylpentanoate (CID 91699543) is but-3-yn-2-yl 5-phenylpentanoate.
What is the SMILES notation for but-3-yn-2-yl 5-phenylpentanoate?
The canonical SMILES for but-3-yn-2-yl 5-phenylpentanoate is C#CC(C)OC(=O)CCCCc1ccccc1.
What is the InChIKey of but-3-yn-2-yl 5-phenylpentanoate?
The InChIKey is JPFQPKFSPTWNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2/c1-3-13(2)17-15(16)12-8-7-11-14-9-5-4-6-10-14/h1,4-6,9-10,13H,7-8,11-12H2,2H3.
What are the key properties of but-3-yn-2-yl 5-phenylpentanoate?
but-3-yn-2-yl 5-phenylpentanoate has a molecular weight of 230.31 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-yn-2-yl 5-phenylpentanoate is sourced from PubChem (CID 91699543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).