ethyl 3-acetyloxy-2-methylidene-5-phenylpentanoate

C16H20O4 — CID 102149568

IUPACethyl 3-acetyloxy-2-methylidene-5-phenylpentanoate
SMILESC=C(C(=O)OCC)C(CCc1ccccc1)OC(C)=O
InChIInChI=1S/C16H20O4/c1-4-19-16(18)12(2)15(20-13(3)17)11-10-14-8-6-5-7-9-14/h5-9,15H,2,4,10-11H2,1,3H3
InChIKeyQVMMRVJVKLDQDR-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.67
Rot. Bonds7

About ethyl 3-acetyloxy-2-methylidene-5-phenylpentanoate

ethyl 3-acetyloxy-2-methylidene-5-phenylpentanoate (PubChem CID 102149568) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is ethyl 3-acetyloxy-2-methylidene-5-phenylpentanoate.

Molecular Properties

Compound Nameethyl 3-acetyloxy-2-methylidene-5-phenylpentanoate
PubChem CID102149568
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Nameethyl 3-acetyloxy-2-methylidene-5-phenylpentanoate
SMILESC=C(C(=O)OCC)C(CCc1ccccc1)OC(C)=O
InChIInChI=1S/C16H20O4/c1-4-19-16(18)12(2)15(20-13(3)17)11-10-14-8-6-5-7-9-14/h5-9,15H,2,4,10-11H2,1,3H3
InChIKeyQVMMRVJVKLDQDR-UHFFFAOYSA-N
XLogP2.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-acetyloxy-4-phenylbutanoate;ethyl 2-hydroxy-4-phenylbutanoate
CID 161281171
(4-oxo-1-phenylhexan-3-yl) acetate
CID 71337403
ethyl 2-methylidene-4-phenyl-3-phenylmethoxybutanoate
CID 101151275
ethyl 2-methylidene-3-phenoxyhexanoate
CID 15482668
[2-(cyclobutylidenemethyl)-5-phenylpent-1-en-3-yl] acetate
CID 102029933
ethyl 2-ethenylidene-3-hydroxy-5-phenylpentanoate
CID 142707061
ethyl (2R)-2-hydroxy-4-phenylbutanoate
CID 2733848
(2-acetyloxy-4-phenylbutyl) acetate
CID 15049204
ethyl (1-hydroxy-3-phenylpropyl) carbonate
CID 70451495
ethyl 2-[acetyloxy-(2-bromophenyl)methyl]prop-2-enoate
CID 23649686
[4-(difluoromethylidene)-1-phenylnonan-3-yl] acetate
CID 11130694
acetyl 2-methyl-4-phenylbutanoate
CID 174376937

Frequently Asked Questions

What is the IUPAC name of ethyl 3-acetyloxy-2-methylidene-5-phenylpentanoate?
The IUPAC name of ethyl 3-acetyloxy-2-methylidene-5-phenylpentanoate (CID 102149568) is ethyl 3-acetyloxy-2-methylidene-5-phenylpentanoate.
What is the SMILES notation for ethyl 3-acetyloxy-2-methylidene-5-phenylpentanoate?
The canonical SMILES for ethyl 3-acetyloxy-2-methylidene-5-phenylpentanoate is C=C(C(=O)OCC)C(CCc1ccccc1)OC(C)=O.
What is the InChIKey of ethyl 3-acetyloxy-2-methylidene-5-phenylpentanoate?
The InChIKey is QVMMRVJVKLDQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-4-19-16(18)12(2)15(20-13(3)17)11-10-14-8-6-5-7-9-14/h5-9,15H,2,4,10-11H2,1,3H3.
What are the key properties of ethyl 3-acetyloxy-2-methylidene-5-phenylpentanoate?
ethyl 3-acetyloxy-2-methylidene-5-phenylpentanoate has a molecular weight of 276.33 g/mol, XLogP of 2.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetyloxy-2-methylidene-5-phenylpentanoate is sourced from PubChem (CID 102149568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).