2,3,5-trimethyl-6-pent-2-enyl-2,3-dihydropyran-4-one

C13H20O2 — CID 70462363

IUPAC2,3,5-trimethyl-6-pent-2-enyl-2,3-dihydropyran-4-one
SMILESCCC=CCC1=C(C)C(=O)C(C)C(C)O1
InChIInChI=1S/C13H20O2/c1-5-6-7-8-12-10(3)13(14)9(2)11(4)15-12/h6-7,9,11H,5,8H2,1-4H3
InChIKeyNNTIZECCDZZHPQ-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.24
Rot. Bonds3

About 2,3,5-trimethyl-6-pent-2-enyl-2,3-dihydropyran-4-one

2,3,5-trimethyl-6-pent-2-enyl-2,3-dihydropyran-4-one (PubChem CID 70462363) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 2,3,5-trimethyl-6-pent-2-enyl-2,3-dihydropyran-4-one.

Molecular Properties

Compound Name2,3,5-trimethyl-6-pent-2-enyl-2,3-dihydropyran-4-one
PubChem CID70462363
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name2,3,5-trimethyl-6-pent-2-enyl-2,3-dihydropyran-4-one
SMILESCCC=CCC1=C(C)C(=O)C(C)C(C)O1
InChIInChI=1S/C13H20O2/c1-5-6-7-8-12-10(3)13(14)9(2)11(4)15-12/h6-7,9,11H,5,8H2,1-4H3
InChIKeyNNTIZECCDZZHPQ-UHFFFAOYSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.24
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 2,3,5-trimethyl-6-pent-2-enyl-2,3-dihydropyran-4-one?
The IUPAC name of 2,3,5-trimethyl-6-pent-2-enyl-2,3-dihydropyran-4-one (CID 70462363) is 2,3,5-trimethyl-6-pent-2-enyl-2,3-dihydropyran-4-one.
What is the SMILES notation for 2,3,5-trimethyl-6-pent-2-enyl-2,3-dihydropyran-4-one?
The canonical SMILES for 2,3,5-trimethyl-6-pent-2-enyl-2,3-dihydropyran-4-one is CCC=CCC1=C(C)C(=O)C(C)C(C)O1.
What is the InChIKey of 2,3,5-trimethyl-6-pent-2-enyl-2,3-dihydropyran-4-one?
The InChIKey is NNTIZECCDZZHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-5-6-7-8-12-10(3)13(14)9(2)11(4)15-12/h6-7,9,11H,5,8H2,1-4H3.
What are the key properties of 2,3,5-trimethyl-6-pent-2-enyl-2,3-dihydropyran-4-one?
2,3,5-trimethyl-6-pent-2-enyl-2,3-dihydropyran-4-one has a molecular weight of 208.30 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethyl-6-pent-2-enyl-2,3-dihydropyran-4-one is sourced from PubChem (CID 70462363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).