[2-methyl-2-(4-methyl-3,6-dihydro-2H-pyran-6-yl)propyl] propanoate

C13H22O3 — CID 156509904

IUPAC[2-methyl-2-(4-methyl-3,6-dihydro-2H-pyran-6-yl)propyl] propanoate
SMILESCCC(=O)OCC(C)(C)C1C=C(C)CCO1
InChIInChI=1S/C13H22O3/c1-5-12(14)16-9-13(3,4)11-8-10(2)6-7-15-11/h8,11H,5-7,9H2,1-4H3
InChIKeyYHCMSTJTEUGJJD-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.70
Rot. Bonds4

About [2-methyl-2-(4-methyl-3,6-dihydro-2H-pyran-6-yl)propyl] propanoate

[2-methyl-2-(4-methyl-3,6-dihydro-2H-pyran-6-yl)propyl] propanoate (PubChem CID 156509904) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is [2-methyl-2-(4-methyl-3,6-dihydro-2H-pyran-6-yl)propyl] propanoate.

Molecular Properties

Compound Name[2-methyl-2-(4-methyl-3,6-dihydro-2H-pyran-6-yl)propyl] propanoate
PubChem CID156509904
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name[2-methyl-2-(4-methyl-3,6-dihydro-2H-pyran-6-yl)propyl] propanoate
SMILESCCC(=O)OCC(C)(C)C1C=C(C)CCO1
InChIInChI=1S/C13H22O3/c1-5-12(14)16-9-13(3,4)11-8-10(2)6-7-15-11/h8,11H,5-7,9H2,1-4H3
InChIKeyYHCMSTJTEUGJJD-UHFFFAOYSA-N
XLogP2.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-2-(4-methyl-3,6-dihydro-2H-pyran-6-yl)propyl] propanoate?
The IUPAC name of [2-methyl-2-(4-methyl-3,6-dihydro-2H-pyran-6-yl)propyl] propanoate (CID 156509904) is [2-methyl-2-(4-methyl-3,6-dihydro-2H-pyran-6-yl)propyl] propanoate.
What is the SMILES notation for [2-methyl-2-(4-methyl-3,6-dihydro-2H-pyran-6-yl)propyl] propanoate?
The canonical SMILES for [2-methyl-2-(4-methyl-3,6-dihydro-2H-pyran-6-yl)propyl] propanoate is CCC(=O)OCC(C)(C)C1C=C(C)CCO1.
What is the InChIKey of [2-methyl-2-(4-methyl-3,6-dihydro-2H-pyran-6-yl)propyl] propanoate?
The InChIKey is YHCMSTJTEUGJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-5-12(14)16-9-13(3,4)11-8-10(2)6-7-15-11/h8,11H,5-7,9H2,1-4H3.
What are the key properties of [2-methyl-2-(4-methyl-3,6-dihydro-2H-pyran-6-yl)propyl] propanoate?
[2-methyl-2-(4-methyl-3,6-dihydro-2H-pyran-6-yl)propyl] propanoate has a molecular weight of 226.32 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-2-(4-methyl-3,6-dihydro-2H-pyran-6-yl)propyl] propanoate is sourced from PubChem (CID 156509904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).