methyl 2-methyl-6,7,8,8a-tetrahydro-5H-chromene-3-carboxylate

C12H16O3 — CID 56641006

IUPACmethyl 2-methyl-6,7,8,8a-tetrahydro-5H-chromene-3-carboxylate
SMILESCOC(=O)C1=C(C)OC2CCCCC2=C1
InChIInChI=1S/C12H16O3/c1-8-10(12(13)14-2)7-9-5-3-4-6-11(9)15-8/h7,11H,3-6H2,1-2H3
InChIKeyBGZHEVMHNPISED-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.33
Rot. Bonds1

About methyl 2-methyl-6,7,8,8a-tetrahydro-5H-chromene-3-carboxylate

methyl 2-methyl-6,7,8,8a-tetrahydro-5H-chromene-3-carboxylate (PubChem CID 56641006) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is methyl 2-methyl-6,7,8,8a-tetrahydro-5H-chromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-6,7,8,8a-tetrahydro-5H-chromene-3-carboxylate
PubChem CID56641006
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Namemethyl 2-methyl-6,7,8,8a-tetrahydro-5H-chromene-3-carboxylate
SMILESCOC(=O)C1=C(C)OC2CCCCC2=C1
InChIInChI=1S/C12H16O3/c1-8-10(12(13)14-2)7-9-5-3-4-6-11(9)15-8/h7,11H,3-6H2,1-2H3
InChIKeyBGZHEVMHNPISED-UHFFFAOYSA-N
XLogP2.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-6,7,8,8a-tetrahydro-5H-chromene-3-carboxylate?
The IUPAC name of methyl 2-methyl-6,7,8,8a-tetrahydro-5H-chromene-3-carboxylate (CID 56641006) is methyl 2-methyl-6,7,8,8a-tetrahydro-5H-chromene-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-6,7,8,8a-tetrahydro-5H-chromene-3-carboxylate?
The canonical SMILES for methyl 2-methyl-6,7,8,8a-tetrahydro-5H-chromene-3-carboxylate is COC(=O)C1=C(C)OC2CCCCC2=C1.
What is the InChIKey of methyl 2-methyl-6,7,8,8a-tetrahydro-5H-chromene-3-carboxylate?
The InChIKey is BGZHEVMHNPISED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-8-10(12(13)14-2)7-9-5-3-4-6-11(9)15-8/h7,11H,3-6H2,1-2H3.
What are the key properties of methyl 2-methyl-6,7,8,8a-tetrahydro-5H-chromene-3-carboxylate?
methyl 2-methyl-6,7,8,8a-tetrahydro-5H-chromene-3-carboxylate has a molecular weight of 208.26 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-6,7,8,8a-tetrahydro-5H-chromene-3-carboxylate is sourced from PubChem (CID 56641006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).