ethyl 5-(3-phenylprop-2-ynoyloxy)pentanoate

C16H18O4 — CID 56964329

IUPACethyl 5-(3-phenylprop-2-ynoyloxy)pentanoate
SMILESCCOC(=O)CCCCOC(=O)C#Cc1ccccc1
InChIInChI=1S/C16H18O4/c1-2-19-15(17)10-6-7-13-20-16(18)12-11-14-8-4-3-5-9-14/h3-5,8-9H,2,6-7,10,13H2,1H3
InChIKeyIDLJJENFHDJQDK-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.31
Rot. Bonds6

About ethyl 5-(3-phenylprop-2-ynoyloxy)pentanoate

ethyl 5-(3-phenylprop-2-ynoyloxy)pentanoate (PubChem CID 56964329) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is ethyl 5-(3-phenylprop-2-ynoyloxy)pentanoate.

Molecular Properties

Compound Nameethyl 5-(3-phenylprop-2-ynoyloxy)pentanoate
PubChem CID56964329
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Nameethyl 5-(3-phenylprop-2-ynoyloxy)pentanoate
SMILESCCOC(=O)CCCCOC(=O)C#Cc1ccccc1
InChIInChI=1S/C16H18O4/c1-2-19-15(17)10-6-7-13-20-16(18)12-11-14-8-4-3-5-9-14/h3-5,8-9H,2,6-7,10,13H2,1H3
InChIKeyIDLJJENFHDJQDK-UHFFFAOYSA-N
XLogP2.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3-phenylprop-2-ynoyloxy)butyl 3-phenylprop-2-ynoate
CID 2755244
butyl 3-phenylprop-2-ynoate
CID 11769566
ethyl 4-[4-(2-phenylethynyl)phenoxy]butanoate
CID 154694040
ethyl 6-hydroxy-6-methyl-8-phenyloct-7-ynoate
CID 10061912
ethyl 11-(4-phenylmethoxyphenoxy)undecanoate
CID 21259961
ethyl 3-phenylprop-2-ynoate;tris(2,3,4,5,6-pentafluorophenyl)borane
CID 139256864
ethyl 5-phenylhex-5-enoate
CID 146276439
ethyl 5-oxo-5-phenylsulfanylpentanoate
CID 15064894
diethyl hexanedioate
CID 160747628
ethyl 3-phenoxypropanoate;hydrochloride
CID 172712926
ethyl 7,8-dioxo-8-phenyloctanoate
CID 102494315
butyl 3-(4-chlorophenyl)prop-2-ynoate
CID 132916760

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-phenylprop-2-ynoyloxy)pentanoate?
The IUPAC name of ethyl 5-(3-phenylprop-2-ynoyloxy)pentanoate (CID 56964329) is ethyl 5-(3-phenylprop-2-ynoyloxy)pentanoate.
What is the SMILES notation for ethyl 5-(3-phenylprop-2-ynoyloxy)pentanoate?
The canonical SMILES for ethyl 5-(3-phenylprop-2-ynoyloxy)pentanoate is CCOC(=O)CCCCOC(=O)C#Cc1ccccc1.
What is the InChIKey of ethyl 5-(3-phenylprop-2-ynoyloxy)pentanoate?
The InChIKey is IDLJJENFHDJQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4/c1-2-19-15(17)10-6-7-13-20-16(18)12-11-14-8-4-3-5-9-14/h3-5,8-9H,2,6-7,10,13H2,1H3.
What are the key properties of ethyl 5-(3-phenylprop-2-ynoyloxy)pentanoate?
ethyl 5-(3-phenylprop-2-ynoyloxy)pentanoate has a molecular weight of 274.32 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-phenylprop-2-ynoyloxy)pentanoate is sourced from PubChem (CID 56964329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).