6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-one

C11H16O2 — CID 144849140

IUPAC6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-one
SMILESC=C/C(C)=C/CC1CCC(=O)CO1
InChIInChI=1S/C11H16O2/c1-3-9(2)4-6-11-7-5-10(12)8-13-11/h3-4,11H,1,5-8H2,2H3/b9-4+
InChIKeyCMKSJRJSJCQMEK-RUDMXATFSA-N
MW180.25 g/mol
LogP2.26
Rot. Bonds3

About 6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-one

6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-one (PubChem CID 144849140) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-one.

Molecular Properties

Compound Name6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-one
PubChem CID144849140
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-one
SMILESC=C/C(C)=C/CC1CCC(=O)CO1
InChIInChI=1S/C11H16O2/c1-3-9(2)4-6-11-7-5-10(12)8-13-11/h3-4,11H,1,5-8H2,2H3/b9-4+
InChIKeyCMKSJRJSJCQMEK-RUDMXATFSA-N
XLogP2.26
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 ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-one?
The IUPAC name of 6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-one (CID 144849140) is 6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-one.
What is the SMILES notation for 6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-one?
The canonical SMILES for 6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-one is C=C/C(C)=C/CC1CCC(=O)CO1.
What is the InChIKey of 6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-one?
The InChIKey is CMKSJRJSJCQMEK-RUDMXATFSA-N. The full InChI is InChI=1S/C11H16O2/c1-3-9(2)4-6-11-7-5-10(12)8-13-11/h3-4,11H,1,5-8H2,2H3/b9-4+.
What are the key properties of 6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-one?
6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-one has a molecular weight of 180.25 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-one is sourced from PubChem (CID 144849140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).