(2S,3S)-3-methyl-2-[(E)-pent-1-enyl]-2,3-dihydropyran-6-one

C11H16O2 — CID 135012815

IUPAC(2S,3S)-3-methyl-2-[(E)-pent-1-enyl]-2,3-dihydropyran-6-one
SMILESCCC/C=C/[C@@H]1OC(=O)C=C[C@@H]1C
InChIInChI=1S/C11H16O2/c1-3-4-5-6-10-9(2)7-8-11(12)13-10/h5-10H,3-4H2,1-2H3/b6-5+/t9-,10-/m0/s1
InChIKeyUDXBJVNQRZVDAN-QEBMPYFUSA-N
MW180.25 g/mol
LogP2.46
Rot. Bonds3

About (2S,3S)-3-methyl-2-[(E)-pent-1-enyl]-2,3-dihydropyran-6-one

(2S,3S)-3-methyl-2-[(E)-pent-1-enyl]-2,3-dihydropyran-6-one (PubChem CID 135012815) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[(E)-pent-1-enyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[(E)-pent-1-enyl]-2,3-dihydropyran-6-one
PubChem CID135012815
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(2S,3S)-3-methyl-2-[(E)-pent-1-enyl]-2,3-dihydropyran-6-one
SMILESCCC/C=C/[C@@H]1OC(=O)C=C[C@@H]1C
InChIInChI=1S/C11H16O2/c1-3-4-5-6-10-9(2)7-8-11(12)13-10/h5-10H,3-4H2,1-2H3/b6-5+/t9-,10-/m0/s1
InChIKeyUDXBJVNQRZVDAN-QEBMPYFUSA-N
XLogP2.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (2S,3S)-3-methyl-2-[(E)-pent-1-enyl]-2,3-dihydropyran-6-one?
The IUPAC name of (2S,3S)-3-methyl-2-[(E)-pent-1-enyl]-2,3-dihydropyran-6-one (CID 135012815) is (2S,3S)-3-methyl-2-[(E)-pent-1-enyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2S,3S)-3-methyl-2-[(E)-pent-1-enyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2S,3S)-3-methyl-2-[(E)-pent-1-enyl]-2,3-dihydropyran-6-one is CCC/C=C/[C@@H]1OC(=O)C=C[C@@H]1C.
What is the InChIKey of (2S,3S)-3-methyl-2-[(E)-pent-1-enyl]-2,3-dihydropyran-6-one?
The InChIKey is UDXBJVNQRZVDAN-QEBMPYFUSA-N. The full InChI is InChI=1S/C11H16O2/c1-3-4-5-6-10-9(2)7-8-11(12)13-10/h5-10H,3-4H2,1-2H3/b6-5+/t9-,10-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[(E)-pent-1-enyl]-2,3-dihydropyran-6-one?
(2S,3S)-3-methyl-2-[(E)-pent-1-enyl]-2,3-dihydropyran-6-one has a molecular weight of 180.25 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[(E)-pent-1-enyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 135012815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).