ethyl 8-phenylmethoxyoct-2-ynoate

C17H22O3 — CID 71423797

IUPACethyl 8-phenylmethoxyoct-2-ynoate
SMILESCCOC(=O)C#CCCCCCOCc1ccccc1
InChIInChI=1S/C17H22O3/c1-2-20-17(18)13-9-4-3-5-10-14-19-15-16-11-7-6-8-12-16/h6-8,11-12H,2-5,10,14-15H2,1H3
InChIKeyWMLOLPPCHRVWNI-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.33
Rot. Bonds8

About ethyl 8-phenylmethoxyoct-2-ynoate

ethyl 8-phenylmethoxyoct-2-ynoate (PubChem CID 71423797) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is ethyl 8-phenylmethoxyoct-2-ynoate.

Molecular Properties

Compound Nameethyl 8-phenylmethoxyoct-2-ynoate
PubChem CID71423797
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Nameethyl 8-phenylmethoxyoct-2-ynoate
SMILESCCOC(=O)C#CCCCCCOCc1ccccc1
InChIInChI=1S/C17H22O3/c1-2-20-17(18)13-9-4-3-5-10-14-19-15-16-11-7-6-8-12-16/h6-8,11-12H,2-5,10,14-15H2,1H3
InChIKeyWMLOLPPCHRVWNI-UHFFFAOYSA-N
XLogP3.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-[[4-[(6-ethoxy-6-oxohex-4-ynoxy)methyl]phenyl]methoxy]hex-2-ynoate
CID 10740516
icos-13-ynoxymethylbenzene
CID 134976299
hexadec-11-ynoxymethylbenzene
CID 134976298
ethyl 2-hydroxy-6-phenylmethoxyhexanoate
CID 141379360
10-phenylmethoxydec-4-ynal
CID 10988968
6-iodohex-5-ynoxymethylbenzene
CID 132537074
oct-4-ynoxymethylbenzene
CID 11063850
ethyl 8-(2-phenylaziridin-1-yl)oct-2-ynoate
CID 101379912
acetic acid;5-phenylmethoxypentan-1-ol
CID 71441282
tridec-12-ynoxymethylbenzene
CID 87241604
acetic acid;butoxymethylbenzene
CID 139463153
azane;hexoxymethylbenzene
CID 174805489

Frequently Asked Questions

What is the IUPAC name of ethyl 8-phenylmethoxyoct-2-ynoate?
The IUPAC name of ethyl 8-phenylmethoxyoct-2-ynoate (CID 71423797) is ethyl 8-phenylmethoxyoct-2-ynoate.
What is the SMILES notation for ethyl 8-phenylmethoxyoct-2-ynoate?
The canonical SMILES for ethyl 8-phenylmethoxyoct-2-ynoate is CCOC(=O)C#CCCCCCOCc1ccccc1.
What is the InChIKey of ethyl 8-phenylmethoxyoct-2-ynoate?
The InChIKey is WMLOLPPCHRVWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c1-2-20-17(18)13-9-4-3-5-10-14-19-15-16-11-7-6-8-12-16/h6-8,11-12H,2-5,10,14-15H2,1H3.
What are the key properties of ethyl 8-phenylmethoxyoct-2-ynoate?
ethyl 8-phenylmethoxyoct-2-ynoate has a molecular weight of 274.36 g/mol, XLogP of 3.33, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-phenylmethoxyoct-2-ynoate is sourced from PubChem (CID 71423797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).