1-(5-methoxy-2,2-dimethylchromen-6-yl)ethanone

C14H16O3 — CID 10879004

IUPAC1-(5-methoxy-2,2-dimethylchromen-6-yl)ethanone
SMILESCOc1c(C(C)=O)ccc2c1C=CC(C)(C)O2
InChIInChI=1S/C14H16O3/c1-9(15)10-5-6-12-11(13(10)16-4)7-8-14(2,3)17-12/h5-8H,1-4H3
InChIKeyNQTRXUYMPWDISO-UHFFFAOYSA-N
MW232.28 g/mol
LogP3.08
Rot. Bonds2

About 1-(5-methoxy-2,2-dimethylchromen-6-yl)ethanone

1-(5-methoxy-2,2-dimethylchromen-6-yl)ethanone (PubChem CID 10879004) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 1-(5-methoxy-2,2-dimethylchromen-6-yl)ethanone.

Molecular Properties

Compound Name1-(5-methoxy-2,2-dimethylchromen-6-yl)ethanone
PubChem CID10879004
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name1-(5-methoxy-2,2-dimethylchromen-6-yl)ethanone
SMILESCOc1c(C(C)=O)ccc2c1C=CC(C)(C)O2
InChIInChI=1S/C14H16O3/c1-9(15)10-5-6-12-11(13(10)16-4)7-8-14(2,3)17-12/h5-8H,1-4H3
InChIKeyNQTRXUYMPWDISO-UHFFFAOYSA-N
XLogP3.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methoxy-2,2-dimethylchromen-6-yl)ethanone?
The IUPAC name of 1-(5-methoxy-2,2-dimethylchromen-6-yl)ethanone (CID 10879004) is 1-(5-methoxy-2,2-dimethylchromen-6-yl)ethanone.
What is the SMILES notation for 1-(5-methoxy-2,2-dimethylchromen-6-yl)ethanone?
The canonical SMILES for 1-(5-methoxy-2,2-dimethylchromen-6-yl)ethanone is COc1c(C(C)=O)ccc2c1C=CC(C)(C)O2.
What is the InChIKey of 1-(5-methoxy-2,2-dimethylchromen-6-yl)ethanone?
The InChIKey is NQTRXUYMPWDISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-9(15)10-5-6-12-11(13(10)16-4)7-8-14(2,3)17-12/h5-8H,1-4H3.
What are the key properties of 1-(5-methoxy-2,2-dimethylchromen-6-yl)ethanone?
1-(5-methoxy-2,2-dimethylchromen-6-yl)ethanone has a molecular weight of 232.28 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methoxy-2,2-dimethylchromen-6-yl)ethanone is sourced from PubChem (CID 10879004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).