(4E,6S)-6-hydroxy-2-pentyl-2,3,6,7,8,9-hexahydrooxecin-10-one

C14H24O3 — CID 10633804

IUPAC(4E,6S)-6-hydroxy-2-pentyl-2,3,6,7,8,9-hexahydrooxecin-10-one
SMILESCCCCCC1C/C=C/[C@@H](O)CCCC(=O)O1
InChIInChI=1S/C14H24O3/c1-2-3-4-9-13-10-5-7-12(15)8-6-11-14(16)17-13/h5,7,12-13,15H,2-4,6,8-11H2,1H3/b7-5+/t12-,13?/m1/s1
InChIKeyUYQOFPNMJKJWGM-DTMVNFKNSA-N
MW240.34 g/mol
LogP2.97
Rot. Bonds4

About (4E,6S)-6-hydroxy-2-pentyl-2,3,6,7,8,9-hexahydrooxecin-10-one

(4E,6S)-6-hydroxy-2-pentyl-2,3,6,7,8,9-hexahydrooxecin-10-one (PubChem CID 10633804) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is (4E,6S)-6-hydroxy-2-pentyl-2,3,6,7,8,9-hexahydrooxecin-10-one.

Molecular Properties

Compound Name(4E,6S)-6-hydroxy-2-pentyl-2,3,6,7,8,9-hexahydrooxecin-10-one
PubChem CID10633804
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name(4E,6S)-6-hydroxy-2-pentyl-2,3,6,7,8,9-hexahydrooxecin-10-one
SMILESCCCCCC1C/C=C/[C@@H](O)CCCC(=O)O1
InChIInChI=1S/C14H24O3/c1-2-3-4-9-13-10-5-7-12(15)8-6-11-14(16)17-13/h5,7,12-13,15H,2-4,6,8-11H2,1H3/b7-5+/t12-,13?/m1/s1
InChIKeyUYQOFPNMJKJWGM-DTMVNFKNSA-N
XLogP2.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E,6S)-6-hydroxy-2-pentyl-2,3,6,7,8,9-hexahydrooxecin-10-one?
The IUPAC name of (4E,6S)-6-hydroxy-2-pentyl-2,3,6,7,8,9-hexahydrooxecin-10-one (CID 10633804) is (4E,6S)-6-hydroxy-2-pentyl-2,3,6,7,8,9-hexahydrooxecin-10-one.
What is the SMILES notation for (4E,6S)-6-hydroxy-2-pentyl-2,3,6,7,8,9-hexahydrooxecin-10-one?
The canonical SMILES for (4E,6S)-6-hydroxy-2-pentyl-2,3,6,7,8,9-hexahydrooxecin-10-one is CCCCCC1C/C=C/[C@@H](O)CCCC(=O)O1.
What is the InChIKey of (4E,6S)-6-hydroxy-2-pentyl-2,3,6,7,8,9-hexahydrooxecin-10-one?
The InChIKey is UYQOFPNMJKJWGM-DTMVNFKNSA-N. The full InChI is InChI=1S/C14H24O3/c1-2-3-4-9-13-10-5-7-12(15)8-6-11-14(16)17-13/h5,7,12-13,15H,2-4,6,8-11H2,1H3/b7-5+/t12-,13?/m1/s1.
What are the key properties of (4E,6S)-6-hydroxy-2-pentyl-2,3,6,7,8,9-hexahydrooxecin-10-one?
(4E,6S)-6-hydroxy-2-pentyl-2,3,6,7,8,9-hexahydrooxecin-10-one has a molecular weight of 240.34 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6S)-6-hydroxy-2-pentyl-2,3,6,7,8,9-hexahydrooxecin-10-one is sourced from PubChem (CID 10633804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).