3-(2-oxochromen-4-yl)oxypropyl 2-methylbutanoate

C17H20O5 — CID 164525443

IUPAC3-(2-oxochromen-4-yl)oxypropyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCCOc1cc(=O)oc2ccccc12
InChIInChI=1S/C17H20O5/c1-3-12(2)17(19)21-10-6-9-20-15-11-16(18)22-14-8-5-4-7-13(14)15/h4-5,7-8,11-12H,3,6,9-10H2,1-2H3
InChIKeyPDJKBPIZXJUJEZ-UHFFFAOYSA-N
MW304.34 g/mol
LogP3.15
Rot. Bonds7

About 3-(2-oxochromen-4-yl)oxypropyl 2-methylbutanoate

3-(2-oxochromen-4-yl)oxypropyl 2-methylbutanoate (PubChem CID 164525443) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is 3-(2-oxochromen-4-yl)oxypropyl 2-methylbutanoate.

Molecular Properties

Compound Name3-(2-oxochromen-4-yl)oxypropyl 2-methylbutanoate
PubChem CID164525443
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Name3-(2-oxochromen-4-yl)oxypropyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCCOc1cc(=O)oc2ccccc12
InChIInChI=1S/C17H20O5/c1-3-12(2)17(19)21-10-6-9-20-15-11-16(18)22-14-8-5-4-7-13(14)15/h4-5,7-8,11-12H,3,6,9-10H2,1-2H3
InChIKeyPDJKBPIZXJUJEZ-UHFFFAOYSA-N
XLogP3.15
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-oxochromen-4-yl)oxypropyl 2-methylbutanoate?
The IUPAC name of 3-(2-oxochromen-4-yl)oxypropyl 2-methylbutanoate (CID 164525443) is 3-(2-oxochromen-4-yl)oxypropyl 2-methylbutanoate.
What is the SMILES notation for 3-(2-oxochromen-4-yl)oxypropyl 2-methylbutanoate?
The canonical SMILES for 3-(2-oxochromen-4-yl)oxypropyl 2-methylbutanoate is CCC(C)C(=O)OCCCOc1cc(=O)oc2ccccc12.
What is the InChIKey of 3-(2-oxochromen-4-yl)oxypropyl 2-methylbutanoate?
The InChIKey is PDJKBPIZXJUJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O5/c1-3-12(2)17(19)21-10-6-9-20-15-11-16(18)22-14-8-5-4-7-13(14)15/h4-5,7-8,11-12H,3,6,9-10H2,1-2H3.
What are the key properties of 3-(2-oxochromen-4-yl)oxypropyl 2-methylbutanoate?
3-(2-oxochromen-4-yl)oxypropyl 2-methylbutanoate has a molecular weight of 304.34 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxochromen-4-yl)oxypropyl 2-methylbutanoate is sourced from PubChem (CID 164525443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).