(E)-3-(2,2'-spirobi[1,3-dihydroindene]-5-yl)prop-2-enoic acid

C20H18O2 — CID 6053228

IUPAC(E)-3-(2,2'-spirobi[1,3-dihydroindene]-5-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc2c(c1)CC1(Cc3ccccc3C1)C2
InChIInChI=1S/C20H18O2/c21-19(22)8-6-14-5-7-17-12-20(13-18(17)9-14)10-15-3-1-2-4-16(15)11-20/h1-9H,10-13H2,(H,21,22)/b8-6+
InChIKeyQDUPLBCEMNFINR-SOFGYWHQSA-N
MW290.36 g/mol
LogP3.67
Rot. Bonds2

About (E)-3-(2,2'-spirobi[1,3-dihydroindene]-5-yl)prop-2-enoic acid

(E)-3-(2,2'-spirobi[1,3-dihydroindene]-5-yl)prop-2-enoic acid (PubChem CID 6053228) has the molecular formula C20H18O2 and a molecular weight of 290.36 g/mol. Its IUPAC name is (E)-3-(2,2'-spirobi[1,3-dihydroindene]-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2,2'-spirobi[1,3-dihydroindene]-5-yl)prop-2-enoic acid
PubChem CID6053228
Molecular FormulaC20H18O2
Molecular Weight290.36 g/mol
Exact Mass290.13
IUPAC Name(E)-3-(2,2'-spirobi[1,3-dihydroindene]-5-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc2c(c1)CC1(Cc3ccccc3C1)C2
InChIInChI=1S/C20H18O2/c21-19(22)8-6-14-5-7-17-12-20(13-18(17)9-14)10-15-3-1-2-4-16(15)11-20/h1-9H,10-13H2,(H,21,22)/b8-6+
InChIKeyQDUPLBCEMNFINR-SOFGYWHQSA-N
XLogP3.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (E)-3-(2,2'-spirobi[1,3-dihydroindene]-5-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2,2'-spirobi[1,3-dihydroindene]-5-yl)prop-2-enoic acid (CID 6053228) is (E)-3-(2,2'-spirobi[1,3-dihydroindene]-5-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2,2'-spirobi[1,3-dihydroindene]-5-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2,2'-spirobi[1,3-dihydroindene]-5-yl)prop-2-enoic acid is O=C(O)/C=C/c1ccc2c(c1)CC1(Cc3ccccc3C1)C2.
What is the InChIKey of (E)-3-(2,2'-spirobi[1,3-dihydroindene]-5-yl)prop-2-enoic acid?
The InChIKey is QDUPLBCEMNFINR-SOFGYWHQSA-N. The full InChI is InChI=1S/C20H18O2/c21-19(22)8-6-14-5-7-17-12-20(13-18(17)9-14)10-15-3-1-2-4-16(15)11-20/h1-9H,10-13H2,(H,21,22)/b8-6+.
What are the key properties of (E)-3-(2,2'-spirobi[1,3-dihydroindene]-5-yl)prop-2-enoic acid?
(E)-3-(2,2'-spirobi[1,3-dihydroindene]-5-yl)prop-2-enoic acid has a molecular weight of 290.36 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,2'-spirobi[1,3-dihydroindene]-5-yl)prop-2-enoic acid is sourced from PubChem (CID 6053228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).