7-ethoxy-4,8-dimethyl-6-propanoylchromen-2-one

C16H18O4 — CID 848791

IUPAC7-ethoxy-4,8-dimethyl-6-propanoylchromen-2-one
SMILESCCOc1c(C(=O)CC)cc2c(C)cc(=O)oc2c1C
InChIInChI=1S/C16H18O4/c1-5-13(17)12-8-11-9(3)7-14(18)20-16(11)10(4)15(12)19-6-2/h7-8H,5-6H2,1-4H3
InChIKeyOSBLRMBGCFFILV-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.40
Rot. Bonds4

About 7-ethoxy-4,8-dimethyl-6-propanoylchromen-2-one

7-ethoxy-4,8-dimethyl-6-propanoylchromen-2-one (PubChem CID 848791) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is 7-ethoxy-4,8-dimethyl-6-propanoylchromen-2-one.

Molecular Properties

Compound Name7-ethoxy-4,8-dimethyl-6-propanoylchromen-2-one
PubChem CID848791
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name7-ethoxy-4,8-dimethyl-6-propanoylchromen-2-one
SMILESCCOc1c(C(=O)CC)cc2c(C)cc(=O)oc2c1C
InChIInChI=1S/C16H18O4/c1-5-13(17)12-8-11-9(3)7-14(18)20-16(11)10(4)15(12)19-6-2/h7-8H,5-6H2,1-4H3
InChIKeyOSBLRMBGCFFILV-UHFFFAOYSA-N
XLogP3.40
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-4,8-dimethyl-6-propanoylchromen-2-one?
The IUPAC name of 7-ethoxy-4,8-dimethyl-6-propanoylchromen-2-one (CID 848791) is 7-ethoxy-4,8-dimethyl-6-propanoylchromen-2-one.
What is the SMILES notation for 7-ethoxy-4,8-dimethyl-6-propanoylchromen-2-one?
The canonical SMILES for 7-ethoxy-4,8-dimethyl-6-propanoylchromen-2-one is CCOc1c(C(=O)CC)cc2c(C)cc(=O)oc2c1C.
What is the InChIKey of 7-ethoxy-4,8-dimethyl-6-propanoylchromen-2-one?
The InChIKey is OSBLRMBGCFFILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4/c1-5-13(17)12-8-11-9(3)7-14(18)20-16(11)10(4)15(12)19-6-2/h7-8H,5-6H2,1-4H3.
What are the key properties of 7-ethoxy-4,8-dimethyl-6-propanoylchromen-2-one?
7-ethoxy-4,8-dimethyl-6-propanoylchromen-2-one has a molecular weight of 274.32 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-4,8-dimethyl-6-propanoylchromen-2-one is sourced from PubChem (CID 848791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).