dicyclopenta-1,3-dien-1-yl (E)-but-2-enedioate

C14H12O4 — CID 18347223

IUPACdicyclopenta-1,3-dien-1-yl (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)OC1=CC=CC1)OC1=CC=CC1
InChIInChI=1S/C14H12O4/c15-13(17-11-5-1-2-6-11)9-10-14(16)18-12-7-3-4-8-12/h1-5,7,9-10H,6,8H2/b10-9+
InChIKeyHFDYYOVPQWGQLV-MDZDMXLPSA-N
MW244.25 g/mol
LogP2.32
Rot. Bonds4

About dicyclopenta-1,3-dien-1-yl (E)-but-2-enedioate

dicyclopenta-1,3-dien-1-yl (E)-but-2-enedioate (PubChem CID 18347223) has the molecular formula C14H12O4 and a molecular weight of 244.25 g/mol. Its IUPAC name is dicyclopenta-1,3-dien-1-yl (E)-but-2-enedioate.

Molecular Properties

Compound Namedicyclopenta-1,3-dien-1-yl (E)-but-2-enedioate
PubChem CID18347223
Molecular FormulaC14H12O4
Molecular Weight244.25 g/mol
Exact Mass244.07
IUPAC Namedicyclopenta-1,3-dien-1-yl (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)OC1=CC=CC1)OC1=CC=CC1
InChIInChI=1S/C14H12O4/c15-13(17-11-5-1-2-6-11)9-10-14(16)18-12-7-3-4-8-12/h1-5,7,9-10H,6,8H2/b10-9+
InChIKeyHFDYYOVPQWGQLV-MDZDMXLPSA-N
XLogP2.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.32
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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Frequently Asked Questions

What is the IUPAC name of dicyclopenta-1,3-dien-1-yl (E)-but-2-enedioate?
The IUPAC name of dicyclopenta-1,3-dien-1-yl (E)-but-2-enedioate (CID 18347223) is dicyclopenta-1,3-dien-1-yl (E)-but-2-enedioate.
What is the SMILES notation for dicyclopenta-1,3-dien-1-yl (E)-but-2-enedioate?
The canonical SMILES for dicyclopenta-1,3-dien-1-yl (E)-but-2-enedioate is O=C(/C=C/C(=O)OC1=CC=CC1)OC1=CC=CC1.
What is the InChIKey of dicyclopenta-1,3-dien-1-yl (E)-but-2-enedioate?
The InChIKey is HFDYYOVPQWGQLV-MDZDMXLPSA-N. The full InChI is InChI=1S/C14H12O4/c15-13(17-11-5-1-2-6-11)9-10-14(16)18-12-7-3-4-8-12/h1-5,7,9-10H,6,8H2/b10-9+.
What are the key properties of dicyclopenta-1,3-dien-1-yl (E)-but-2-enedioate?
dicyclopenta-1,3-dien-1-yl (E)-but-2-enedioate has a molecular weight of 244.25 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclopenta-1,3-dien-1-yl (E)-but-2-enedioate is sourced from PubChem (CID 18347223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).