5-phenylpenta-2,4-dienoic acid;prop-2-enyl prop-2-enoate

C17H18O4 — CID 173001061

IUPAC5-phenylpenta-2,4-dienoic acid;prop-2-enyl prop-2-enoate
SMILESC=CCOC(=O)C=C.O=C(O)C=CC=Cc1ccccc1
InChIInChI=1S/C11H10O2.C6H8O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10;1-3-5-8-6(7)4-2/h1-9H,(H,12,13);3-4H,1-2,5H2
InChIKeyYOFOGVPOPJKOGU-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.24
Rot. Bonds6

About 5-phenylpenta-2,4-dienoic acid;prop-2-enyl prop-2-enoate

5-phenylpenta-2,4-dienoic acid;prop-2-enyl prop-2-enoate (PubChem CID 173001061) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is 5-phenylpenta-2,4-dienoic acid;prop-2-enyl prop-2-enoate.

Molecular Properties

Compound Name5-phenylpenta-2,4-dienoic acid;prop-2-enyl prop-2-enoate
PubChem CID173001061
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Name5-phenylpenta-2,4-dienoic acid;prop-2-enyl prop-2-enoate
SMILESC=CCOC(=O)C=C.O=C(O)C=CC=Cc1ccccc1
InChIInChI=1S/C11H10O2.C6H8O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10;1-3-5-8-6(7)4-2/h1-9H,(H,12,13);3-4H,1-2,5H2
InChIKeyYOFOGVPOPJKOGU-UHFFFAOYSA-N
XLogP3.24
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethene;5-phenylpenta-2,4-dienoic acid
CID 161205053
5-phenylpenta-2,4-dienoic acid;hydrochloride
CID 173012318
2-prop-2-enoyloxyethyl 3-phenylprop-2-enoate
CID 53424506
hexa-1,3,5-trienylbenzene;5-phenylpenta-2,4-dienoic acid
CID 87104089
3-prop-2-enoyloxypropyl 3-phenylprop-2-enoate
CID 70566588
7-phenylhepta-1,4,6-trien-3-one
CID 85345780
[(2E,4E)-5-phenylpenta-2,4-dienyl] (E)-3-phenylprop-2-enoate
CID 53253335
(5E,7E)-8-phenylocta-1,5,7-trien-4-one
CID 100937640
4-ethenylphenol;5-phenylpenta-2,4-dienoic acid
CID 86612192
4,4-dimethylpent-2-enoic acid;5-phenylpenta-2,4-dienoic acid
CID 87778238
ethyl (4E)-5-phenylpenta-2,4-dienoate
CID 173106795
prop-2-enyl 2-methylprop-2-enoate;prop-2-enyl prop-2-enoate;styrene
CID 68553077

Frequently Asked Questions

What is the IUPAC name of 5-phenylpenta-2,4-dienoic acid;prop-2-enyl prop-2-enoate?
The IUPAC name of 5-phenylpenta-2,4-dienoic acid;prop-2-enyl prop-2-enoate (CID 173001061) is 5-phenylpenta-2,4-dienoic acid;prop-2-enyl prop-2-enoate.
What is the SMILES notation for 5-phenylpenta-2,4-dienoic acid;prop-2-enyl prop-2-enoate?
The canonical SMILES for 5-phenylpenta-2,4-dienoic acid;prop-2-enyl prop-2-enoate is C=CCOC(=O)C=C.O=C(O)C=CC=Cc1ccccc1.
What is the InChIKey of 5-phenylpenta-2,4-dienoic acid;prop-2-enyl prop-2-enoate?
The InChIKey is YOFOGVPOPJKOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O2.C6H8O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10;1-3-5-8-6(7)4-2/h1-9H,(H,12,13);3-4H,1-2,5H2.
What are the key properties of 5-phenylpenta-2,4-dienoic acid;prop-2-enyl prop-2-enoate?
5-phenylpenta-2,4-dienoic acid;prop-2-enyl prop-2-enoate has a molecular weight of 286.33 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenylpenta-2,4-dienoic acid;prop-2-enyl prop-2-enoate is sourced from PubChem (CID 173001061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).