(1,3-dioxo-5-prop-1-ynoxyinden-2-yl) acetate

C14H10O5 — CID 139638022

IUPAC(1,3-dioxo-5-prop-1-ynoxyinden-2-yl) acetate
SMILESCC#COc1ccc2c(c1)C(=O)C(OC(C)=O)C2=O
InChIInChI=1S/C14H10O5/c1-3-6-18-9-4-5-10-11(7-9)13(17)14(12(10)16)19-8(2)15/h4-5,7,14H,1-2H3
InChIKeyWDYBFCODSFPDBH-UHFFFAOYSA-N
MW258.23 g/mol
LogP1.36
Rot. Bonds2

About (1,3-dioxo-5-prop-1-ynoxyinden-2-yl) acetate

(1,3-dioxo-5-prop-1-ynoxyinden-2-yl) acetate (PubChem CID 139638022) has the molecular formula C14H10O5 and a molecular weight of 258.23 g/mol. Its IUPAC name is (1,3-dioxo-5-prop-1-ynoxyinden-2-yl) acetate.

Molecular Properties

Compound Name(1,3-dioxo-5-prop-1-ynoxyinden-2-yl) acetate
PubChem CID139638022
Molecular FormulaC14H10O5
Molecular Weight258.23 g/mol
Exact Mass258.05
IUPAC Name(1,3-dioxo-5-prop-1-ynoxyinden-2-yl) acetate
SMILESCC#COc1ccc2c(c1)C(=O)C(OC(C)=O)C2=O
InChIInChI=1S/C14H10O5/c1-3-6-18-9-4-5-10-11(7-9)13(17)14(12(10)16)19-8(2)15/h4-5,7,14H,1-2H3
InChIKeyWDYBFCODSFPDBH-UHFFFAOYSA-N
XLogP1.36
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(1,3-dioxo-5-prop-1-ynoxyinden-2-yl) formate
CID 139638075
(5-methoxy-1,3-dioxoinden-2-yl) acetate
CID 139638210
(5-butyl-1,3-dioxoinden-2-yl) acetate
CID 139642974
(5-butoxy-1,3-dioxoinden-2-yl) butanoate
CID 139638020
(5-hexoxy-1,3-dioxoinden-2-yl) propanoate
CID 139890592
(5-dodecoxy-1,3-dioxoinden-2-yl) butanoate
CID 139638122
2-hydroxy-5-methoxyindene-1,3-dione
CID 139638113
(1,3-dioxo-5-phenylmethoxyinden-2-yl) butanoate
CID 139638191
2-(3-methylsulfanylpropanoyl)-5-[2-(3-methylsulfanylpropanoyl)-1,3-dioxoinden-5-yl]oxyindene-1,3-dione
CID 163236718
(5-dodecoxy-1,3-dioxoinden-2-yl) formate
CID 139638038
5-(2-cyano-1,3-dioxoinden-5-yl)oxy-1,3-dioxoindene-2-carbonitrile
CID 177259700
2-benzoyl-5-methoxyindene-1,3-dione
CID 122369760

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxo-5-prop-1-ynoxyinden-2-yl) acetate?
The IUPAC name of (1,3-dioxo-5-prop-1-ynoxyinden-2-yl) acetate (CID 139638022) is (1,3-dioxo-5-prop-1-ynoxyinden-2-yl) acetate.
What is the SMILES notation for (1,3-dioxo-5-prop-1-ynoxyinden-2-yl) acetate?
The canonical SMILES for (1,3-dioxo-5-prop-1-ynoxyinden-2-yl) acetate is CC#COc1ccc2c(c1)C(=O)C(OC(C)=O)C2=O.
What is the InChIKey of (1,3-dioxo-5-prop-1-ynoxyinden-2-yl) acetate?
The InChIKey is WDYBFCODSFPDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O5/c1-3-6-18-9-4-5-10-11(7-9)13(17)14(12(10)16)19-8(2)15/h4-5,7,14H,1-2H3.
What are the key properties of (1,3-dioxo-5-prop-1-ynoxyinden-2-yl) acetate?
(1,3-dioxo-5-prop-1-ynoxyinden-2-yl) acetate has a molecular weight of 258.23 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxo-5-prop-1-ynoxyinden-2-yl) acetate is sourced from PubChem (CID 139638022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).