methyl 6,7-dimethyl-3,4-dihydro-2H-chromene-4-carboxylate

C13H16O3 — CID 102164054

IUPACmethyl 6,7-dimethyl-3,4-dihydro-2H-chromene-4-carboxylate
SMILESCOC(=O)C1CCOc2cc(C)c(C)cc21
InChIInChI=1S/C13H16O3/c1-8-6-11-10(13(14)15-3)4-5-16-12(11)7-9(8)2/h6-7,10H,4-5H2,1-3H3
InChIKeyRKKQVBDVRLUIRX-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.34
Rot. Bonds1

About methyl 6,7-dimethyl-3,4-dihydro-2H-chromene-4-carboxylate

methyl 6,7-dimethyl-3,4-dihydro-2H-chromene-4-carboxylate (PubChem CID 102164054) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is methyl 6,7-dimethyl-3,4-dihydro-2H-chromene-4-carboxylate.

Molecular Properties

Compound Namemethyl 6,7-dimethyl-3,4-dihydro-2H-chromene-4-carboxylate
PubChem CID102164054
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Namemethyl 6,7-dimethyl-3,4-dihydro-2H-chromene-4-carboxylate
SMILESCOC(=O)C1CCOc2cc(C)c(C)cc21
InChIInChI=1S/C13H16O3/c1-8-6-11-10(13(14)15-3)4-5-16-12(11)7-9(8)2/h6-7,10H,4-5H2,1-3H3
InChIKeyRKKQVBDVRLUIRX-UHFFFAOYSA-N
XLogP2.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 6,7-dimethyl-3,4-dihydro-2H-chromene-4-carboxylate?
The IUPAC name of methyl 6,7-dimethyl-3,4-dihydro-2H-chromene-4-carboxylate (CID 102164054) is methyl 6,7-dimethyl-3,4-dihydro-2H-chromene-4-carboxylate.
What is the SMILES notation for methyl 6,7-dimethyl-3,4-dihydro-2H-chromene-4-carboxylate?
The canonical SMILES for methyl 6,7-dimethyl-3,4-dihydro-2H-chromene-4-carboxylate is COC(=O)C1CCOc2cc(C)c(C)cc21.
What is the InChIKey of methyl 6,7-dimethyl-3,4-dihydro-2H-chromene-4-carboxylate?
The InChIKey is RKKQVBDVRLUIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-8-6-11-10(13(14)15-3)4-5-16-12(11)7-9(8)2/h6-7,10H,4-5H2,1-3H3.
What are the key properties of methyl 6,7-dimethyl-3,4-dihydro-2H-chromene-4-carboxylate?
methyl 6,7-dimethyl-3,4-dihydro-2H-chromene-4-carboxylate has a molecular weight of 220.27 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,7-dimethyl-3,4-dihydro-2H-chromene-4-carboxylate is sourced from PubChem (CID 102164054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).