acetyloxymethyl (2E,4E)-5-phenylpenta-2,4-dienoate

C14H14O4 — CID 22731468

IUPACacetyloxymethyl (2E,4E)-5-phenylpenta-2,4-dienoate
SMILESCC(=O)OCOC(=O)/C=C/C=C/c1ccccc1
InChIInChI=1S/C14H14O4/c1-12(15)17-11-18-14(16)10-6-5-9-13-7-3-2-4-8-13/h2-10H,11H2,1H3/b9-5+,10-6+
InChIKeyQNQJTTLGFVSLKH-NXZHAISVSA-N
MW246.26 g/mol
LogP2.32
Rot. Bonds5

About acetyloxymethyl (2E,4E)-5-phenylpenta-2,4-dienoate

acetyloxymethyl (2E,4E)-5-phenylpenta-2,4-dienoate (PubChem CID 22731468) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is acetyloxymethyl (2E,4E)-5-phenylpenta-2,4-dienoate.

Molecular Properties

Compound Nameacetyloxymethyl (2E,4E)-5-phenylpenta-2,4-dienoate
PubChem CID22731468
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Nameacetyloxymethyl (2E,4E)-5-phenylpenta-2,4-dienoate
SMILESCC(=O)OCOC(=O)/C=C/C=C/c1ccccc1
InChIInChI=1S/C14H14O4/c1-12(15)17-11-18-14(16)10-6-5-9-13-7-3-2-4-8-13/h2-10H,11H2,1H3/b9-5+,10-6+
InChIKeyQNQJTTLGFVSLKH-NXZHAISVSA-N
XLogP2.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethyl (4E)-5-phenylpenta-2,4-dienoate
CID 173106795
2-acetyloxyethyl 3-phenylprop-2-enoate
CID 137478335
ethyl acetate;ethyl (E)-3-phenylprop-2-enoate
CID 163289975
dimethyl 2-[(2E,4E)-5-phenylpenta-2,4-dienoyl]oxybutanedioate
CID 170020960
6-methylheptyl 5-phenylpenta-2,4-dienoate
CID 175772411
[(2E,4E)-5-phenylpenta-2,4-dienyl] (E)-3-phenylprop-2-enoate
CID 53253335
ethyl acetate;stilbene
CID 159556390
diethyl (2S)-2-[(2E,4E)-5-phenylpenta-2,4-dienoyl]oxybutanedioate
CID 168973637
ethyl (3E,5E)-2-oxo-6-phenylhexa-3,5-dienoate
CID 10933281
2-ethylhexyl 5-phenylpenta-2,4-dienoate
CID 139603020
O-(2-oxo-8-phenylocta-3,5,7-trienyl) ethanethioate
CID 90725185
(1Z,3Z,6Z,8E)-1,9-diphenylnona-1,3,6,8-tetraen-5-one
CID 51568438

Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl (2E,4E)-5-phenylpenta-2,4-dienoate?
The IUPAC name of acetyloxymethyl (2E,4E)-5-phenylpenta-2,4-dienoate (CID 22731468) is acetyloxymethyl (2E,4E)-5-phenylpenta-2,4-dienoate.
What is the SMILES notation for acetyloxymethyl (2E,4E)-5-phenylpenta-2,4-dienoate?
The canonical SMILES for acetyloxymethyl (2E,4E)-5-phenylpenta-2,4-dienoate is CC(=O)OCOC(=O)/C=C/C=C/c1ccccc1.
What is the InChIKey of acetyloxymethyl (2E,4E)-5-phenylpenta-2,4-dienoate?
The InChIKey is QNQJTTLGFVSLKH-NXZHAISVSA-N. The full InChI is InChI=1S/C14H14O4/c1-12(15)17-11-18-14(16)10-6-5-9-13-7-3-2-4-8-13/h2-10H,11H2,1H3/b9-5+,10-6+.
What are the key properties of acetyloxymethyl (2E,4E)-5-phenylpenta-2,4-dienoate?
acetyloxymethyl (2E,4E)-5-phenylpenta-2,4-dienoate has a molecular weight of 246.26 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxymethyl (2E,4E)-5-phenylpenta-2,4-dienoate is sourced from PubChem (CID 22731468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).