(2R)-2-[(2S,4E,6E)-2-methyl-3-oxoocta-4,6-dienyl]-2H-pyran-5-one

C14H18O3 — CID 15727108

IUPAC(2R)-2-[(2S,4E,6E)-2-methyl-3-oxoocta-4,6-dienyl]-2H-pyran-5-one
SMILESC/C=C/C=C/C(=O)[C@@H](C)C[C@@H]1C=CC(=O)CO1
InChIInChI=1S/C14H18O3/c1-3-4-5-6-14(16)11(2)9-13-8-7-12(15)10-17-13/h3-8,11,13H,9-10H2,1-2H3/b4-3+,6-5+/t11-,13-/m0/s1
InChIKeyIAHJROQSGDNMBX-PHUNHAGDSA-N
MW234.29 g/mol
LogP2.24
Rot. Bonds5

About (2R)-2-[(2S,4E,6E)-2-methyl-3-oxoocta-4,6-dienyl]-2H-pyran-5-one

(2R)-2-[(2S,4E,6E)-2-methyl-3-oxoocta-4,6-dienyl]-2H-pyran-5-one (PubChem CID 15727108) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is (2R)-2-[(2S,4E,6E)-2-methyl-3-oxoocta-4,6-dienyl]-2H-pyran-5-one.

Molecular Properties

Compound Name(2R)-2-[(2S,4E,6E)-2-methyl-3-oxoocta-4,6-dienyl]-2H-pyran-5-one
PubChem CID15727108
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name(2R)-2-[(2S,4E,6E)-2-methyl-3-oxoocta-4,6-dienyl]-2H-pyran-5-one
SMILESC/C=C/C=C/C(=O)[C@@H](C)C[C@@H]1C=CC(=O)CO1
InChIInChI=1S/C14H18O3/c1-3-4-5-6-14(16)11(2)9-13-8-7-12(15)10-17-13/h3-8,11,13H,9-10H2,1-2H3/b4-3+,6-5+/t11-,13-/m0/s1
InChIKeyIAHJROQSGDNMBX-PHUNHAGDSA-N
XLogP2.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S,4E,6E)-2-methyl-3-oxoocta-4,6-dienyl]-2H-pyran-5-one?
The IUPAC name of (2R)-2-[(2S,4E,6E)-2-methyl-3-oxoocta-4,6-dienyl]-2H-pyran-5-one (CID 15727108) is (2R)-2-[(2S,4E,6E)-2-methyl-3-oxoocta-4,6-dienyl]-2H-pyran-5-one.
What is the SMILES notation for (2R)-2-[(2S,4E,6E)-2-methyl-3-oxoocta-4,6-dienyl]-2H-pyran-5-one?
The canonical SMILES for (2R)-2-[(2S,4E,6E)-2-methyl-3-oxoocta-4,6-dienyl]-2H-pyran-5-one is C/C=C/C=C/C(=O)[C@@H](C)C[C@@H]1C=CC(=O)CO1.
What is the InChIKey of (2R)-2-[(2S,4E,6E)-2-methyl-3-oxoocta-4,6-dienyl]-2H-pyran-5-one?
The InChIKey is IAHJROQSGDNMBX-PHUNHAGDSA-N. The full InChI is InChI=1S/C14H18O3/c1-3-4-5-6-14(16)11(2)9-13-8-7-12(15)10-17-13/h3-8,11,13H,9-10H2,1-2H3/b4-3+,6-5+/t11-,13-/m0/s1.
What are the key properties of (2R)-2-[(2S,4E,6E)-2-methyl-3-oxoocta-4,6-dienyl]-2H-pyran-5-one?
(2R)-2-[(2S,4E,6E)-2-methyl-3-oxoocta-4,6-dienyl]-2H-pyran-5-one has a molecular weight of 234.29 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S,4E,6E)-2-methyl-3-oxoocta-4,6-dienyl]-2H-pyran-5-one is sourced from PubChem (CID 15727108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).