4a-methyl-4,5,6,7-tetrahydro-3H-chromen-2-one

C10H14O2 — CID 573836

IUPAC4a-methyl-4,5,6,7-tetrahydro-3H-chromen-2-one
SMILESCC12CCCC=C1OC(=O)CC2
InChIInChI=1S/C10H14O2/c1-10-6-3-2-4-8(10)12-9(11)5-7-10/h4H,2-3,5-7H2,1H3
InChIKeyXCBHQDSHWJMHEZ-UHFFFAOYSA-N
MW166.22 g/mol
LogP2.40
Rot. Bonds

About 4a-methyl-4,5,6,7-tetrahydro-3H-chromen-2-one

4a-methyl-4,5,6,7-tetrahydro-3H-chromen-2-one (PubChem CID 573836) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 4a-methyl-4,5,6,7-tetrahydro-3H-chromen-2-one.

Molecular Properties

Compound Name4a-methyl-4,5,6,7-tetrahydro-3H-chromen-2-one
PubChem CID573836
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name4a-methyl-4,5,6,7-tetrahydro-3H-chromen-2-one
SMILESCC12CCCC=C1OC(=O)CC2
InChIInChI=1S/C10H14O2/c1-10-6-3-2-4-8(10)12-9(11)5-7-10/h4H,2-3,5-7H2,1H3
InChIKeyXCBHQDSHWJMHEZ-UHFFFAOYSA-N
XLogP2.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4a-methyl-4,5,6,7-tetrahydro-3H-chromen-2-one?
The IUPAC name of 4a-methyl-4,5,6,7-tetrahydro-3H-chromen-2-one (CID 573836) is 4a-methyl-4,5,6,7-tetrahydro-3H-chromen-2-one.
What is the SMILES notation for 4a-methyl-4,5,6,7-tetrahydro-3H-chromen-2-one?
The canonical SMILES for 4a-methyl-4,5,6,7-tetrahydro-3H-chromen-2-one is CC12CCCC=C1OC(=O)CC2.
What is the InChIKey of 4a-methyl-4,5,6,7-tetrahydro-3H-chromen-2-one?
The InChIKey is XCBHQDSHWJMHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-10-6-3-2-4-8(10)12-9(11)5-7-10/h4H,2-3,5-7H2,1H3.
What are the key properties of 4a-methyl-4,5,6,7-tetrahydro-3H-chromen-2-one?
4a-methyl-4,5,6,7-tetrahydro-3H-chromen-2-one has a molecular weight of 166.22 g/mol, XLogP of 2.40, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-methyl-4,5,6,7-tetrahydro-3H-chromen-2-one is sourced from PubChem (CID 573836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).