2-methoxy-2,4-dimethyl-4,6,7,8-tetrahydro-3H-chromen-5-one

C12H18O3 — CID 170742856

IUPAC2-methoxy-2,4-dimethyl-4,6,7,8-tetrahydro-3H-chromen-5-one
SMILESCOC1(C)CC(C)C2=C(CCCC2=O)O1
InChIInChI=1S/C12H18O3/c1-8-7-12(2,14-3)15-10-6-4-5-9(13)11(8)10/h8H,4-7H2,1-3H3
InChIKeyRVDKCPDEAQDKHA-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.41
Rot. Bonds1

About 2-methoxy-2,4-dimethyl-4,6,7,8-tetrahydro-3H-chromen-5-one

2-methoxy-2,4-dimethyl-4,6,7,8-tetrahydro-3H-chromen-5-one (PubChem CID 170742856) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 2-methoxy-2,4-dimethyl-4,6,7,8-tetrahydro-3H-chromen-5-one.

Molecular Properties

Compound Name2-methoxy-2,4-dimethyl-4,6,7,8-tetrahydro-3H-chromen-5-one
PubChem CID170742856
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name2-methoxy-2,4-dimethyl-4,6,7,8-tetrahydro-3H-chromen-5-one
SMILESCOC1(C)CC(C)C2=C(CCCC2=O)O1
InChIInChI=1S/C12H18O3/c1-8-7-12(2,14-3)15-10-6-4-5-9(13)11(8)10/h8H,4-7H2,1-3H3
InChIKeyRVDKCPDEAQDKHA-UHFFFAOYSA-N
XLogP2.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-2,4-dimethyl-4,6,7,8-tetrahydro-3H-chromen-5-one?
The IUPAC name of 2-methoxy-2,4-dimethyl-4,6,7,8-tetrahydro-3H-chromen-5-one (CID 170742856) is 2-methoxy-2,4-dimethyl-4,6,7,8-tetrahydro-3H-chromen-5-one.
What is the SMILES notation for 2-methoxy-2,4-dimethyl-4,6,7,8-tetrahydro-3H-chromen-5-one?
The canonical SMILES for 2-methoxy-2,4-dimethyl-4,6,7,8-tetrahydro-3H-chromen-5-one is COC1(C)CC(C)C2=C(CCCC2=O)O1.
What is the InChIKey of 2-methoxy-2,4-dimethyl-4,6,7,8-tetrahydro-3H-chromen-5-one?
The InChIKey is RVDKCPDEAQDKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-8-7-12(2,14-3)15-10-6-4-5-9(13)11(8)10/h8H,4-7H2,1-3H3.
What are the key properties of 2-methoxy-2,4-dimethyl-4,6,7,8-tetrahydro-3H-chromen-5-one?
2-methoxy-2,4-dimethyl-4,6,7,8-tetrahydro-3H-chromen-5-one has a molecular weight of 210.27 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-2,4-dimethyl-4,6,7,8-tetrahydro-3H-chromen-5-one is sourced from PubChem (CID 170742856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).