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

C13H8O5 — CID 139638075

IUPAC(1,3-dioxo-5-prop-1-ynoxyinden-2-yl) formate
SMILESCC#COc1ccc2c(c1)C(=O)C(OC=O)C2=O
InChIInChI=1S/C13H8O5/c1-2-5-17-8-3-4-9-10(6-8)12(16)13(11(9)15)18-7-14/h3-4,6-7,13H,1H3
InChIKeyYUPPTRNASHXKHA-UHFFFAOYSA-N
MW244.20 g/mol
LogP0.97
Rot. Bonds3

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

(1,3-dioxo-5-prop-1-ynoxyinden-2-yl) formate (PubChem CID 139638075) has the molecular formula C13H8O5 and a molecular weight of 244.20 g/mol. Its IUPAC name is (1,3-dioxo-5-prop-1-ynoxyinden-2-yl) formate.

Molecular Properties

Compound Name(1,3-dioxo-5-prop-1-ynoxyinden-2-yl) formate
PubChem CID139638075
Molecular FormulaC13H8O5
Molecular Weight244.20 g/mol
Exact Mass244.04
IUPAC Name(1,3-dioxo-5-prop-1-ynoxyinden-2-yl) formate
SMILESCC#COc1ccc2c(c1)C(=O)C(OC=O)C2=O
InChIInChI=1S/C13H8O5/c1-2-5-17-8-3-4-9-10(6-8)12(16)13(11(9)15)18-7-14/h3-4,6-7,13H,1H3
InChIKeyYUPPTRNASHXKHA-UHFFFAOYSA-N
XLogP0.97
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.20
LogP ≤ 50.97
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': 'aldehyde', '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) acetate
CID 139638022
(5-dodecoxy-1,3-dioxoinden-2-yl) formate
CID 139638038
5-phenylmethoxy-2-prop-1-ynoxyindene-1,3-dione
CID 139638093
(5-methoxy-1,3-dioxoinden-2-yl) acetate
CID 139638210
5-dodecyl-2-prop-1-ynoxyindene-1,3-dione
CID 139642925
2-hydroxy-5-methoxyindene-1,3-dione
CID 139638113
5-(2-cyano-1,3-dioxoinden-5-yl)oxy-1,3-dioxoindene-2-carbonitrile
CID 177259700
(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
(1,3-dioxo-2-benzofuran-5-yl) formate
CID 58151859
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) formate?
The IUPAC name of (1,3-dioxo-5-prop-1-ynoxyinden-2-yl) formate (CID 139638075) is (1,3-dioxo-5-prop-1-ynoxyinden-2-yl) formate.
What is the SMILES notation for (1,3-dioxo-5-prop-1-ynoxyinden-2-yl) formate?
The canonical SMILES for (1,3-dioxo-5-prop-1-ynoxyinden-2-yl) formate is CC#COc1ccc2c(c1)C(=O)C(OC=O)C2=O.
What is the InChIKey of (1,3-dioxo-5-prop-1-ynoxyinden-2-yl) formate?
The InChIKey is YUPPTRNASHXKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8O5/c1-2-5-17-8-3-4-9-10(6-8)12(16)13(11(9)15)18-7-14/h3-4,6-7,13H,1H3.
What are the key properties of (1,3-dioxo-5-prop-1-ynoxyinden-2-yl) formate?
(1,3-dioxo-5-prop-1-ynoxyinden-2-yl) formate has a molecular weight of 244.20 g/mol, XLogP of 0.97, 3 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) formate is sourced from PubChem (CID 139638075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).