(2,3-dihydroxycyclopenta-1,3-dien-1-yl) prop-2-enoate

C8H8O4 — CID 70478424

IUPAC(2,3-dihydroxycyclopenta-1,3-dien-1-yl) prop-2-enoate
SMILESC=CC(=O)OC1=C(O)C(O)=CC1
InChIInChI=1S/C8H8O4/c1-2-7(10)12-6-4-3-5(9)8(6)11/h2-3,9,11H,1,4H2
InChIKeyMTDGWTYDSISHPS-UHFFFAOYSA-N
MW168.15 g/mol
LogP1.33
Rot. Bonds2

About (2,3-dihydroxycyclopenta-1,3-dien-1-yl) prop-2-enoate

(2,3-dihydroxycyclopenta-1,3-dien-1-yl) prop-2-enoate (PubChem CID 70478424) has the molecular formula C8H8O4 and a molecular weight of 168.15 g/mol. Its IUPAC name is (2,3-dihydroxycyclopenta-1,3-dien-1-yl) prop-2-enoate.

Molecular Properties

Compound Name(2,3-dihydroxycyclopenta-1,3-dien-1-yl) prop-2-enoate
PubChem CID70478424
Molecular FormulaC8H8O4
Molecular Weight168.15 g/mol
Exact Mass168.04
IUPAC Name(2,3-dihydroxycyclopenta-1,3-dien-1-yl) prop-2-enoate
SMILESC=CC(=O)OC1=C(O)C(O)=CC1
InChIInChI=1S/C8H8O4/c1-2-7(10)12-6-4-3-5(9)8(6)11/h2-3,9,11H,1,4H2
InChIKeyMTDGWTYDSISHPS-UHFFFAOYSA-N
XLogP1.33
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 51.33
H-Bond Donors ≤ 52
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 (2,3-dihydroxycyclopenta-1,3-dien-1-yl) prop-2-enoate?
The IUPAC name of (2,3-dihydroxycyclopenta-1,3-dien-1-yl) prop-2-enoate (CID 70478424) is (2,3-dihydroxycyclopenta-1,3-dien-1-yl) prop-2-enoate.
What is the SMILES notation for (2,3-dihydroxycyclopenta-1,3-dien-1-yl) prop-2-enoate?
The canonical SMILES for (2,3-dihydroxycyclopenta-1,3-dien-1-yl) prop-2-enoate is C=CC(=O)OC1=C(O)C(O)=CC1.
What is the InChIKey of (2,3-dihydroxycyclopenta-1,3-dien-1-yl) prop-2-enoate?
The InChIKey is MTDGWTYDSISHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4/c1-2-7(10)12-6-4-3-5(9)8(6)11/h2-3,9,11H,1,4H2.
What are the key properties of (2,3-dihydroxycyclopenta-1,3-dien-1-yl) prop-2-enoate?
(2,3-dihydroxycyclopenta-1,3-dien-1-yl) prop-2-enoate has a molecular weight of 168.15 g/mol, XLogP of 1.33, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dihydroxycyclopenta-1,3-dien-1-yl) prop-2-enoate is sourced from PubChem (CID 70478424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).