diethyl 2-(3-phenylpenta-3,4-dien-2-yl)propanedioate

C18H22O4 — CID 12814273

IUPACdiethyl 2-(3-phenylpenta-3,4-dien-2-yl)propanedioate
SMILESC=C=C(c1ccccc1)C(C)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H22O4/c1-5-15(14-11-9-8-10-12-14)13(4)16(17(19)21-6-2)18(20)22-7-3/h8-13,16H,1,6-7H2,2-4H3
InChIKeyHSZWFZLGLIWIDM-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.23
Rot. Bonds7

About diethyl 2-(3-phenylpenta-3,4-dien-2-yl)propanedioate

diethyl 2-(3-phenylpenta-3,4-dien-2-yl)propanedioate (PubChem CID 12814273) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is diethyl 2-(3-phenylpenta-3,4-dien-2-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(3-phenylpenta-3,4-dien-2-yl)propanedioate
PubChem CID12814273
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Namediethyl 2-(3-phenylpenta-3,4-dien-2-yl)propanedioate
SMILESC=C=C(c1ccccc1)C(C)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H22O4/c1-5-15(14-11-9-8-10-12-14)13(4)16(17(19)21-6-2)18(20)22-7-3/h8-13,16H,1,6-7H2,2-4H3
InChIKeyHSZWFZLGLIWIDM-UHFFFAOYSA-N
XLogP3.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-benzoyl-3-methylpent-4-enoate
CID 11447973
ethyl 2-benzoyl-3,5-dimethyl-4-oxohex-5-enoate
CID 15882365
diethyl 2-[1-oxo-1-(N-phenylanilino)propan-2-yl]propanedioate
CID 135072806
ethyl (2R,3R)-2-hydroxy-3-methyl-4-phenylpent-4-enoate
CID 122375941
triethyl 4-phenylpent-4-ene-1,1,2-tricarboxylate
CID 162400604
1-di(propan-2-yloxy)phosphoryl-N,N-diethyl-2-phenylbuta-2,3-dien-1-amine
CID 10893868
4-ethoxy-3-ethoxycarbonyl-4-oxo-2-phenylbutanoic acid
CID 102417452
diethyl 2-(1,2-diphenylethyl)propanedioate
CID 14047005
diethyl 2-[(Z)-3-chloro-4-phenylbut-3-en-2-yl]propanedioate
CID 10687468
4-methoxyhexa-1,2-dien-3-ylbenzene
CID 174694094
ethyl (2S,3R)-3-benzamido-2-methylbutanoate
CID 162414540
ethyl 2-fluoro-4-phenylpent-4-enoate
CID 166658649

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3-phenylpenta-3,4-dien-2-yl)propanedioate?
The IUPAC name of diethyl 2-(3-phenylpenta-3,4-dien-2-yl)propanedioate (CID 12814273) is diethyl 2-(3-phenylpenta-3,4-dien-2-yl)propanedioate.
What is the SMILES notation for diethyl 2-(3-phenylpenta-3,4-dien-2-yl)propanedioate?
The canonical SMILES for diethyl 2-(3-phenylpenta-3,4-dien-2-yl)propanedioate is C=C=C(c1ccccc1)C(C)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(3-phenylpenta-3,4-dien-2-yl)propanedioate?
The InChIKey is HSZWFZLGLIWIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4/c1-5-15(14-11-9-8-10-12-14)13(4)16(17(19)21-6-2)18(20)22-7-3/h8-13,16H,1,6-7H2,2-4H3.
What are the key properties of diethyl 2-(3-phenylpenta-3,4-dien-2-yl)propanedioate?
diethyl 2-(3-phenylpenta-3,4-dien-2-yl)propanedioate has a molecular weight of 302.37 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-phenylpenta-3,4-dien-2-yl)propanedioate is sourced from PubChem (CID 12814273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).