5-methoxy-2-(4-methylpent-3-en-2-yl)-2,3-dihydropyran-6-one

C12H18O3 — CID 123258592

IUPAC5-methoxy-2-(4-methylpent-3-en-2-yl)-2,3-dihydropyran-6-one
SMILESCOC1=CCC(C(C)C=C(C)C)OC1=O
InChIInChI=1S/C12H18O3/c1-8(2)7-9(3)10-5-6-11(14-4)12(13)15-10/h6-7,9-10H,5H2,1-4H3
InChIKeyVRNYWQBYGRKBTN-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.43
Rot. Bonds3

About 5-methoxy-2-(4-methylpent-3-en-2-yl)-2,3-dihydropyran-6-one

5-methoxy-2-(4-methylpent-3-en-2-yl)-2,3-dihydropyran-6-one (PubChem CID 123258592) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 5-methoxy-2-(4-methylpent-3-en-2-yl)-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name5-methoxy-2-(4-methylpent-3-en-2-yl)-2,3-dihydropyran-6-one
PubChem CID123258592
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name5-methoxy-2-(4-methylpent-3-en-2-yl)-2,3-dihydropyran-6-one
SMILESCOC1=CCC(C(C)C=C(C)C)OC1=O
InChIInChI=1S/C12H18O3/c1-8(2)7-9(3)10-5-6-11(14-4)12(13)15-10/h6-7,9-10H,5H2,1-4H3
InChIKeyVRNYWQBYGRKBTN-UHFFFAOYSA-N
XLogP2.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.43
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 5-methoxy-2-(4-methylpent-3-en-2-yl)-2,3-dihydropyran-6-one?
The IUPAC name of 5-methoxy-2-(4-methylpent-3-en-2-yl)-2,3-dihydropyran-6-one (CID 123258592) is 5-methoxy-2-(4-methylpent-3-en-2-yl)-2,3-dihydropyran-6-one.
What is the SMILES notation for 5-methoxy-2-(4-methylpent-3-en-2-yl)-2,3-dihydropyran-6-one?
The canonical SMILES for 5-methoxy-2-(4-methylpent-3-en-2-yl)-2,3-dihydropyran-6-one is COC1=CCC(C(C)C=C(C)C)OC1=O.
What is the InChIKey of 5-methoxy-2-(4-methylpent-3-en-2-yl)-2,3-dihydropyran-6-one?
The InChIKey is VRNYWQBYGRKBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-8(2)7-9(3)10-5-6-11(14-4)12(13)15-10/h6-7,9-10H,5H2,1-4H3.
What are the key properties of 5-methoxy-2-(4-methylpent-3-en-2-yl)-2,3-dihydropyran-6-one?
5-methoxy-2-(4-methylpent-3-en-2-yl)-2,3-dihydropyran-6-one has a molecular weight of 210.27 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-(4-methylpent-3-en-2-yl)-2,3-dihydropyran-6-one is sourced from PubChem (CID 123258592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).