ethyl 2-acetyl-2-methyl-3-methylidene-5-phenylpent-4-ynoate

C17H18O3 — CID 101376632

IUPACethyl 2-acetyl-2-methyl-3-methylidene-5-phenylpent-4-ynoate
SMILESC=C(C#Cc1ccccc1)C(C)(C(C)=O)C(=O)OCC
InChIInChI=1S/C17H18O3/c1-5-20-16(19)17(4,14(3)18)13(2)11-12-15-9-7-6-8-10-15/h6-10H,2,5H2,1,3-4H3
InChIKeySKEDLFOQBBVCHY-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.75
Rot. Bonds4

About ethyl 2-acetyl-2-methyl-3-methylidene-5-phenylpent-4-ynoate

ethyl 2-acetyl-2-methyl-3-methylidene-5-phenylpent-4-ynoate (PubChem CID 101376632) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is ethyl 2-acetyl-2-methyl-3-methylidene-5-phenylpent-4-ynoate.

Molecular Properties

Compound Nameethyl 2-acetyl-2-methyl-3-methylidene-5-phenylpent-4-ynoate
PubChem CID101376632
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Nameethyl 2-acetyl-2-methyl-3-methylidene-5-phenylpent-4-ynoate
SMILESC=C(C#Cc1ccccc1)C(C)(C(C)=O)C(=O)OCC
InChIInChI=1S/C17H18O3/c1-5-20-16(19)17(4,14(3)18)13(2)11-12-15-9-7-6-8-10-15/h6-10H,2,5H2,1,3-4H3
InChIKeySKEDLFOQBBVCHY-UHFFFAOYSA-N
XLogP2.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-cyano-2-methyl-5-phenylpent-4-ynoate
CID 114290148
ethyl (3S)-3-[(2R,3R)-3-hydroxybutan-2-yl]oxy-2,2-dimethyl-5-phenylpent-4-ynoate
CID 10615521
butyl 3-phenylprop-2-ynoate
CID 11769566
ethyl (2S,3R)-2,3-dihydroxy-5-phenylpent-4-ynoate
CID 23248824
ethyl 2-fluoro-2,4-diphenylbut-3-ynoate
CID 14533826
ethyl (Z)-2-fluoro-5-phenyl-3-(trifluoromethyl)pent-2-en-4-ynoate
CID 15321242
diethyl 2-(3-benzyl-4-oxopent-1-en-2-yl)-2-methylpropanedioate
CID 102210905
ethyl (E)-6-hydroxy-2-methyl-2-(2-phenylethynyl)hex-4-enoate
CID 11471271
ethyl 2,5-dimethyl-3-(2-phenylethynyl)hexa-3,4-dienoate
CID 10778324
2-ethoxycarbonyl-2-ethyl-5-phenylpent-4-ynoic acid
CID 103974517
benzonitrile;ethyl acetate;hydrate
CID 174550045
ethyl 3-cyano-2-hydroxy-2-phenylbut-3-enoate
CID 3640925

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-2-methyl-3-methylidene-5-phenylpent-4-ynoate?
The IUPAC name of ethyl 2-acetyl-2-methyl-3-methylidene-5-phenylpent-4-ynoate (CID 101376632) is ethyl 2-acetyl-2-methyl-3-methylidene-5-phenylpent-4-ynoate.
What is the SMILES notation for ethyl 2-acetyl-2-methyl-3-methylidene-5-phenylpent-4-ynoate?
The canonical SMILES for ethyl 2-acetyl-2-methyl-3-methylidene-5-phenylpent-4-ynoate is C=C(C#Cc1ccccc1)C(C)(C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl 2-acetyl-2-methyl-3-methylidene-5-phenylpent-4-ynoate?
The InChIKey is SKEDLFOQBBVCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3/c1-5-20-16(19)17(4,14(3)18)13(2)11-12-15-9-7-6-8-10-15/h6-10H,2,5H2,1,3-4H3.
What are the key properties of ethyl 2-acetyl-2-methyl-3-methylidene-5-phenylpent-4-ynoate?
ethyl 2-acetyl-2-methyl-3-methylidene-5-phenylpent-4-ynoate has a molecular weight of 270.33 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-2-methyl-3-methylidene-5-phenylpent-4-ynoate is sourced from PubChem (CID 101376632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).