4-propan-2-yloxy-2-prop-1-ynoxyindene-1,3-dione

C15H14O4 — CID 139638023

IUPAC4-propan-2-yloxy-2-prop-1-ynoxyindene-1,3-dione
SMILESCC#COC1C(=O)c2cccc(OC(C)C)c2C1=O
InChIInChI=1S/C15H14O4/c1-4-8-18-15-13(16)10-6-5-7-11(19-9(2)3)12(10)14(15)17/h5-7,9,15H,1-3H3
InChIKeyYDCGIPRBKVWOOE-UHFFFAOYSA-N
MW258.27 g/mol
LogP2.22
Rot. Bonds3

About 4-propan-2-yloxy-2-prop-1-ynoxyindene-1,3-dione

4-propan-2-yloxy-2-prop-1-ynoxyindene-1,3-dione (PubChem CID 139638023) has the molecular formula C15H14O4 and a molecular weight of 258.27 g/mol. Its IUPAC name is 4-propan-2-yloxy-2-prop-1-ynoxyindene-1,3-dione.

Molecular Properties

Compound Name4-propan-2-yloxy-2-prop-1-ynoxyindene-1,3-dione
PubChem CID139638023
Molecular FormulaC15H14O4
Molecular Weight258.27 g/mol
Exact Mass258.09
IUPAC Name4-propan-2-yloxy-2-prop-1-ynoxyindene-1,3-dione
SMILESCC#COC1C(=O)c2cccc(OC(C)C)c2C1=O
InChIInChI=1S/C15H14O4/c1-4-8-18-15-13(16)10-6-5-7-11(19-9(2)3)12(10)14(15)17/h5-7,9,15H,1-3H3
InChIKeyYDCGIPRBKVWOOE-UHFFFAOYSA-N
XLogP2.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yloxy-2-prop-1-ynoxyindene-1,3-dione?
The IUPAC name of 4-propan-2-yloxy-2-prop-1-ynoxyindene-1,3-dione (CID 139638023) is 4-propan-2-yloxy-2-prop-1-ynoxyindene-1,3-dione.
What is the SMILES notation for 4-propan-2-yloxy-2-prop-1-ynoxyindene-1,3-dione?
The canonical SMILES for 4-propan-2-yloxy-2-prop-1-ynoxyindene-1,3-dione is CC#COC1C(=O)c2cccc(OC(C)C)c2C1=O.
What is the InChIKey of 4-propan-2-yloxy-2-prop-1-ynoxyindene-1,3-dione?
The InChIKey is YDCGIPRBKVWOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O4/c1-4-8-18-15-13(16)10-6-5-7-11(19-9(2)3)12(10)14(15)17/h5-7,9,15H,1-3H3.
What are the key properties of 4-propan-2-yloxy-2-prop-1-ynoxyindene-1,3-dione?
4-propan-2-yloxy-2-prop-1-ynoxyindene-1,3-dione has a molecular weight of 258.27 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yloxy-2-prop-1-ynoxyindene-1,3-dione is sourced from PubChem (CID 139638023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).