methyl 6,6-dimethyl-2,5-dihydropyran-3-carboxylate

C9H14O3 — CID 118902469

IUPACmethyl 6,6-dimethyl-2,5-dihydropyran-3-carboxylate
SMILESCOC(=O)C1=CCC(C)(C)OC1
InChIInChI=1S/C9H14O3/c1-9(2)5-4-7(6-12-9)8(10)11-3/h4H,5-6H2,1-3H3
InChIKeyMWQVTOYMGMRQEY-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.28
Rot. Bonds1

About methyl 6,6-dimethyl-2,5-dihydropyran-3-carboxylate

methyl 6,6-dimethyl-2,5-dihydropyran-3-carboxylate (PubChem CID 118902469) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is methyl 6,6-dimethyl-2,5-dihydropyran-3-carboxylate.

Molecular Properties

Compound Namemethyl 6,6-dimethyl-2,5-dihydropyran-3-carboxylate
PubChem CID118902469
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namemethyl 6,6-dimethyl-2,5-dihydropyran-3-carboxylate
SMILESCOC(=O)C1=CCC(C)(C)OC1
InChIInChI=1S/C9H14O3/c1-9(2)5-4-7(6-12-9)8(10)11-3/h4H,5-6H2,1-3H3
InChIKeyMWQVTOYMGMRQEY-UHFFFAOYSA-N
XLogP1.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 6,6-dimethyl-2,5-dihydropyran-3-carboxylate?
The IUPAC name of methyl 6,6-dimethyl-2,5-dihydropyran-3-carboxylate (CID 118902469) is methyl 6,6-dimethyl-2,5-dihydropyran-3-carboxylate.
What is the SMILES notation for methyl 6,6-dimethyl-2,5-dihydropyran-3-carboxylate?
The canonical SMILES for methyl 6,6-dimethyl-2,5-dihydropyran-3-carboxylate is COC(=O)C1=CCC(C)(C)OC1.
What is the InChIKey of methyl 6,6-dimethyl-2,5-dihydropyran-3-carboxylate?
The InChIKey is MWQVTOYMGMRQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-9(2)5-4-7(6-12-9)8(10)11-3/h4H,5-6H2,1-3H3.
What are the key properties of methyl 6,6-dimethyl-2,5-dihydropyran-3-carboxylate?
methyl 6,6-dimethyl-2,5-dihydropyran-3-carboxylate has a molecular weight of 170.21 g/mol, XLogP of 1.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,6-dimethyl-2,5-dihydropyran-3-carboxylate is sourced from PubChem (CID 118902469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).