(1,3-dioxo-4-prop-2-enoxyinden-2-yl) butanoate

C16H16O5 — CID 139638047

IUPAC(1,3-dioxo-4-prop-2-enoxyinden-2-yl) butanoate
SMILESC=CCOc1cccc2c1C(=O)C(OC(=O)CCC)C2=O
InChIInChI=1S/C16H16O5/c1-3-6-12(17)21-16-14(18)10-7-5-8-11(20-9-4-2)13(10)15(16)19/h4-5,7-8,16H,2-3,6,9H2,1H3
InChIKeyCMQFXVRPSLUPKM-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.34
Rot. Bonds6

About (1,3-dioxo-4-prop-2-enoxyinden-2-yl) butanoate

(1,3-dioxo-4-prop-2-enoxyinden-2-yl) butanoate (PubChem CID 139638047) has the molecular formula C16H16O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is (1,3-dioxo-4-prop-2-enoxyinden-2-yl) butanoate.

Molecular Properties

Compound Name(1,3-dioxo-4-prop-2-enoxyinden-2-yl) butanoate
PubChem CID139638047
Molecular FormulaC16H16O5
Molecular Weight288.30 g/mol
Exact Mass288.10
IUPAC Name(1,3-dioxo-4-prop-2-enoxyinden-2-yl) butanoate
SMILESC=CCOc1cccc2c1C(=O)C(OC(=O)CCC)C2=O
InChIInChI=1S/C16H16O5/c1-3-6-12(17)21-16-14(18)10-7-5-8-11(20-9-4-2)13(10)15(16)19/h4-5,7-8,16H,2-3,6,9H2,1H3
InChIKeyCMQFXVRPSLUPKM-UHFFFAOYSA-N
XLogP2.34
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.34
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4-octyl-1,3-dioxoinden-2-yl) butanoate
CID 139642918
(1,3-dioxo-4-propoxyinden-2-yl) formate
CID 139638227
(2-methyl-6-prop-2-enoxyphenyl) butanoate
CID 174356346
(5-butoxy-1,3-dioxoinden-2-yl) butanoate
CID 139638020
(5-dodecoxy-1,3-dioxoinden-2-yl) butanoate
CID 139638122
1-methoxy-5-prop-2-enoxyanthracene-9,10-dione
CID 100970619
2-hydroxy-4-propoxyindene-1,3-dione
CID 139638106
(1,3-dioxo-5-phenylmethoxyinden-2-yl) butanoate
CID 139638191
[4-[(4-methoxyphenyl)methoxy]-1,3-dioxoinden-2-yl] 2-methylpropanoate
CID 139638140
1-hydroxy-5-prop-2-enoxy-2-prop-2-enylanthracene-9,10-dione
CID 11023639
2-(1,2-dihydroxypropyl)-1-methoxy-5-prop-2-enoxyanthracene-9,10-dione
CID 100970606
9H-fluoren-9-yl 3-(2-ethoxyphenoxy)propanoate
CID 7856628

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxo-4-prop-2-enoxyinden-2-yl) butanoate?
The IUPAC name of (1,3-dioxo-4-prop-2-enoxyinden-2-yl) butanoate (CID 139638047) is (1,3-dioxo-4-prop-2-enoxyinden-2-yl) butanoate.
What is the SMILES notation for (1,3-dioxo-4-prop-2-enoxyinden-2-yl) butanoate?
The canonical SMILES for (1,3-dioxo-4-prop-2-enoxyinden-2-yl) butanoate is C=CCOc1cccc2c1C(=O)C(OC(=O)CCC)C2=O.
What is the InChIKey of (1,3-dioxo-4-prop-2-enoxyinden-2-yl) butanoate?
The InChIKey is CMQFXVRPSLUPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5/c1-3-6-12(17)21-16-14(18)10-7-5-8-11(20-9-4-2)13(10)15(16)19/h4-5,7-8,16H,2-3,6,9H2,1H3.
What are the key properties of (1,3-dioxo-4-prop-2-enoxyinden-2-yl) butanoate?
(1,3-dioxo-4-prop-2-enoxyinden-2-yl) butanoate has a molecular weight of 288.30 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxo-4-prop-2-enoxyinden-2-yl) butanoate is sourced from PubChem (CID 139638047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).