6-ethyl-3-(hydroxymethyl)-5,6,7,8-tetrahydrochromen-4-one

C12H16O3 — CID 131751070

IUPAC6-ethyl-3-(hydroxymethyl)-5,6,7,8-tetrahydrochromen-4-one
SMILESCCC1CCc2occ(CO)c(=O)c2C1
InChIInChI=1S/C12H16O3/c1-2-8-3-4-11-10(5-8)12(14)9(6-13)7-15-11/h7-8,13H,2-6H2,1H3
InChIKeyCVHITWPBDVBDIQ-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.65
Rot. Bonds2

About 6-ethyl-3-(hydroxymethyl)-5,6,7,8-tetrahydrochromen-4-one

6-ethyl-3-(hydroxymethyl)-5,6,7,8-tetrahydrochromen-4-one (PubChem CID 131751070) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 6-ethyl-3-(hydroxymethyl)-5,6,7,8-tetrahydrochromen-4-one.

Molecular Properties

Compound Name6-ethyl-3-(hydroxymethyl)-5,6,7,8-tetrahydrochromen-4-one
PubChem CID131751070
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name6-ethyl-3-(hydroxymethyl)-5,6,7,8-tetrahydrochromen-4-one
SMILESCCC1CCc2occ(CO)c(=O)c2C1
InChIInChI=1S/C12H16O3/c1-2-8-3-4-11-10(5-8)12(14)9(6-13)7-15-11/h7-8,13H,2-6H2,1H3
InChIKeyCVHITWPBDVBDIQ-UHFFFAOYSA-N
XLogP1.65
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-(hydroxymethyl)-5,6,7,8-tetrahydrochromen-4-one?
The IUPAC name of 6-ethyl-3-(hydroxymethyl)-5,6,7,8-tetrahydrochromen-4-one (CID 131751070) is 6-ethyl-3-(hydroxymethyl)-5,6,7,8-tetrahydrochromen-4-one.
What is the SMILES notation for 6-ethyl-3-(hydroxymethyl)-5,6,7,8-tetrahydrochromen-4-one?
The canonical SMILES for 6-ethyl-3-(hydroxymethyl)-5,6,7,8-tetrahydrochromen-4-one is CCC1CCc2occ(CO)c(=O)c2C1.
What is the InChIKey of 6-ethyl-3-(hydroxymethyl)-5,6,7,8-tetrahydrochromen-4-one?
The InChIKey is CVHITWPBDVBDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-2-8-3-4-11-10(5-8)12(14)9(6-13)7-15-11/h7-8,13H,2-6H2,1H3.
What are the key properties of 6-ethyl-3-(hydroxymethyl)-5,6,7,8-tetrahydrochromen-4-one?
6-ethyl-3-(hydroxymethyl)-5,6,7,8-tetrahydrochromen-4-one has a molecular weight of 208.26 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-(hydroxymethyl)-5,6,7,8-tetrahydrochromen-4-one is sourced from PubChem (CID 131751070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).