ethyl 5-ethoxycarbonyloxy-5,5-diphenylpent-2-ynoate

C22H22O5 — CID 15533454

IUPACethyl 5-ethoxycarbonyloxy-5,5-diphenylpent-2-ynoate
SMILESCCOC(=O)C#CCC(OC(=O)OCC)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H22O5/c1-3-25-20(23)16-11-17-22(27-21(24)26-4-2,18-12-7-5-8-13-18)19-14-9-6-10-15-19/h5-10,12-15H,3-4,17H2,1-2H3
InChIKeyKSSAEEGZDDPWBC-UHFFFAOYSA-N
MW366.41 g/mol
LogP4.06
Rot. Bonds6

About ethyl 5-ethoxycarbonyloxy-5,5-diphenylpent-2-ynoate

ethyl 5-ethoxycarbonyloxy-5,5-diphenylpent-2-ynoate (PubChem CID 15533454) has the molecular formula C22H22O5 and a molecular weight of 366.41 g/mol. Its IUPAC name is ethyl 5-ethoxycarbonyloxy-5,5-diphenylpent-2-ynoate.

Molecular Properties

Compound Nameethyl 5-ethoxycarbonyloxy-5,5-diphenylpent-2-ynoate
PubChem CID15533454
Molecular FormulaC22H22O5
Molecular Weight366.41 g/mol
Exact Mass366.15
IUPAC Nameethyl 5-ethoxycarbonyloxy-5,5-diphenylpent-2-ynoate
SMILESCCOC(=O)C#CCC(OC(=O)OCC)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H22O5/c1-3-25-20(23)16-11-17-22(27-21(24)26-4-2,18-12-7-5-8-13-18)19-14-9-6-10-15-19/h5-10,12-15H,3-4,17H2,1-2H3
InChIKeyKSSAEEGZDDPWBC-UHFFFAOYSA-N
XLogP4.06
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1-ethoxycarbonyloxy-2-phenylpropan-2-yl) ethyl carbonate
CID 102005654
ethyl 5,5,5-trifluoropent-2-ynoate
CID 130116152
(1-cyano-2,2,2-trifluoro-1-phenylethyl) ethyl carbonate
CID 121000603
ethyl 1,1,2-tris(4-methylphenyl)ethyl carbonate
CID 141487780
ethyl 3-phenylsulfanylprop-2-ynoate
CID 12741378
[1-(2-ethoxyethoxy)-1-phenylethyl] ethyl carbonate
CID 118088572
ethyl 8-phenylmethoxyoct-2-ynoate
CID 71423797
ethyl 4-[2-(4-methylphenyl)but-3-en-2-yloxy]but-2-ynoate
CID 101015987
ethyl (E)-4-hydroxy-5-methyl-6-phenyl-4-[(E)-1-phenylprop-1-en-2-yl]hex-5-en-2-ynoate
CID 50942061
ethyl (2S)-2-amino-2-phenylpropanoate
CID 86615568
diethyl 2-iodo-2-phenylpropanedioate
CID 168868817
2-ethoxycarbonyl-4-hydroxy-4-phenylpentanoic acid
CID 113360333

Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethoxycarbonyloxy-5,5-diphenylpent-2-ynoate?
The IUPAC name of ethyl 5-ethoxycarbonyloxy-5,5-diphenylpent-2-ynoate (CID 15533454) is ethyl 5-ethoxycarbonyloxy-5,5-diphenylpent-2-ynoate.
What is the SMILES notation for ethyl 5-ethoxycarbonyloxy-5,5-diphenylpent-2-ynoate?
The canonical SMILES for ethyl 5-ethoxycarbonyloxy-5,5-diphenylpent-2-ynoate is CCOC(=O)C#CCC(OC(=O)OCC)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 5-ethoxycarbonyloxy-5,5-diphenylpent-2-ynoate?
The InChIKey is KSSAEEGZDDPWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O5/c1-3-25-20(23)16-11-17-22(27-21(24)26-4-2,18-12-7-5-8-13-18)19-14-9-6-10-15-19/h5-10,12-15H,3-4,17H2,1-2H3.
What are the key properties of ethyl 5-ethoxycarbonyloxy-5,5-diphenylpent-2-ynoate?
ethyl 5-ethoxycarbonyloxy-5,5-diphenylpent-2-ynoate has a molecular weight of 366.41 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethoxycarbonyloxy-5,5-diphenylpent-2-ynoate is sourced from PubChem (CID 15533454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).