6-methoxy-3-propylisochromen-1-one

C13H14O3 — CID 11229706

IUPAC6-methoxy-3-propylisochromen-1-one
SMILESCCCc1cc2cc(OC)ccc2c(=O)o1
InChIInChI=1S/C13H14O3/c1-3-4-11-8-9-7-10(15-2)5-6-12(9)13(14)16-11/h5-8H,3-4H2,1-2H3
InChIKeySLJPXYLNVOCUQS-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.75
Rot. Bonds3

About 6-methoxy-3-propylisochromen-1-one

6-methoxy-3-propylisochromen-1-one (PubChem CID 11229706) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 6-methoxy-3-propylisochromen-1-one.

Molecular Properties

Compound Name6-methoxy-3-propylisochromen-1-one
PubChem CID11229706
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name6-methoxy-3-propylisochromen-1-one
SMILESCCCc1cc2cc(OC)ccc2c(=O)o1
InChIInChI=1S/C13H14O3/c1-3-4-11-8-9-7-10(15-2)5-6-12(9)13(14)16-11/h5-8H,3-4H2,1-2H3
InChIKeySLJPXYLNVOCUQS-UHFFFAOYSA-N
XLogP2.75
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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2-(3-chloropropyl)-7-methoxychromen-4-one
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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3-propylisochromen-1-one?
The IUPAC name of 6-methoxy-3-propylisochromen-1-one (CID 11229706) is 6-methoxy-3-propylisochromen-1-one.
What is the SMILES notation for 6-methoxy-3-propylisochromen-1-one?
The canonical SMILES for 6-methoxy-3-propylisochromen-1-one is CCCc1cc2cc(OC)ccc2c(=O)o1.
What is the InChIKey of 6-methoxy-3-propylisochromen-1-one?
The InChIKey is SLJPXYLNVOCUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-3-4-11-8-9-7-10(15-2)5-6-12(9)13(14)16-11/h5-8H,3-4H2,1-2H3.
What are the key properties of 6-methoxy-3-propylisochromen-1-one?
6-methoxy-3-propylisochromen-1-one has a molecular weight of 218.25 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3-propylisochromen-1-one is sourced from PubChem (CID 11229706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).