(5S)-5-[(1E,3E)-hexa-1,3-dienyl]oxolan-2-one

C10H14O2 — CID 10797137

IUPAC(5S)-5-[(1E,3E)-hexa-1,3-dienyl]oxolan-2-one
SMILESCC/C=C/C=C/[C@@H]1CCC(=O)O1
InChIInChI=1S/C10H14O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h3-6,9H,2,7-8H2,1H3/b4-3+,6-5+/t9-/m1/s1
InChIKeyXAUCNYCXHYKSAB-UVFZJDOJSA-N
MW166.22 g/mol
LogP2.21
Rot. Bonds3

About (5S)-5-[(1E,3E)-hexa-1,3-dienyl]oxolan-2-one

(5S)-5-[(1E,3E)-hexa-1,3-dienyl]oxolan-2-one (PubChem CID 10797137) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (5S)-5-[(1E,3E)-hexa-1,3-dienyl]oxolan-2-one.

Molecular Properties

Compound Name(5S)-5-[(1E,3E)-hexa-1,3-dienyl]oxolan-2-one
PubChem CID10797137
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(5S)-5-[(1E,3E)-hexa-1,3-dienyl]oxolan-2-one
SMILESCC/C=C/C=C/[C@@H]1CCC(=O)O1
InChIInChI=1S/C10H14O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h3-6,9H,2,7-8H2,1H3/b4-3+,6-5+/t9-/m1/s1
InChIKeyXAUCNYCXHYKSAB-UVFZJDOJSA-N
XLogP2.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.21
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 (5S)-5-[(1E,3E)-hexa-1,3-dienyl]oxolan-2-one?
The IUPAC name of (5S)-5-[(1E,3E)-hexa-1,3-dienyl]oxolan-2-one (CID 10797137) is (5S)-5-[(1E,3E)-hexa-1,3-dienyl]oxolan-2-one.
What is the SMILES notation for (5S)-5-[(1E,3E)-hexa-1,3-dienyl]oxolan-2-one?
The canonical SMILES for (5S)-5-[(1E,3E)-hexa-1,3-dienyl]oxolan-2-one is CC/C=C/C=C/[C@@H]1CCC(=O)O1.
What is the InChIKey of (5S)-5-[(1E,3E)-hexa-1,3-dienyl]oxolan-2-one?
The InChIKey is XAUCNYCXHYKSAB-UVFZJDOJSA-N. The full InChI is InChI=1S/C10H14O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h3-6,9H,2,7-8H2,1H3/b4-3+,6-5+/t9-/m1/s1.
What are the key properties of (5S)-5-[(1E,3E)-hexa-1,3-dienyl]oxolan-2-one?
(5S)-5-[(1E,3E)-hexa-1,3-dienyl]oxolan-2-one has a molecular weight of 166.22 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(1E,3E)-hexa-1,3-dienyl]oxolan-2-one is sourced from PubChem (CID 10797137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).