(2S,6S)-2-hexyl-6-[(E)-prop-1-enyl]oxan-4-one

C14H24O2 — CID 101354235

IUPAC(2S,6S)-2-hexyl-6-[(E)-prop-1-enyl]oxan-4-one
SMILESC/C=C/[C@@H]1CC(=O)C[C@H](CCCCCC)O1
InChIInChI=1S/C14H24O2/c1-3-5-6-7-9-14-11-12(15)10-13(16-14)8-4-2/h4,8,13-14H,3,5-7,9-11H2,1-2H3/b8-4+/t13-,14+/m1/s1
InChIKeyLYYDULWGIDIEEM-RFHLNLMPSA-N
MW224.34 g/mol
LogP3.65
Rot. Bonds6

About (2S,6S)-2-hexyl-6-[(E)-prop-1-enyl]oxan-4-one

(2S,6S)-2-hexyl-6-[(E)-prop-1-enyl]oxan-4-one (PubChem CID 101354235) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is (2S,6S)-2-hexyl-6-[(E)-prop-1-enyl]oxan-4-one.

Molecular Properties

Compound Name(2S,6S)-2-hexyl-6-[(E)-prop-1-enyl]oxan-4-one
PubChem CID101354235
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name(2S,6S)-2-hexyl-6-[(E)-prop-1-enyl]oxan-4-one
SMILESC/C=C/[C@@H]1CC(=O)C[C@H](CCCCCC)O1
InChIInChI=1S/C14H24O2/c1-3-5-6-7-9-14-11-12(15)10-13(16-14)8-4-2/h4,8,13-14H,3,5-7,9-11H2,1-2H3/b8-4+/t13-,14+/m1/s1
InChIKeyLYYDULWGIDIEEM-RFHLNLMPSA-N
XLogP3.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (2S,6S)-2-hexyl-6-[(E)-prop-1-enyl]oxan-4-one?
The IUPAC name of (2S,6S)-2-hexyl-6-[(E)-prop-1-enyl]oxan-4-one (CID 101354235) is (2S,6S)-2-hexyl-6-[(E)-prop-1-enyl]oxan-4-one.
What is the SMILES notation for (2S,6S)-2-hexyl-6-[(E)-prop-1-enyl]oxan-4-one?
The canonical SMILES for (2S,6S)-2-hexyl-6-[(E)-prop-1-enyl]oxan-4-one is C/C=C/[C@@H]1CC(=O)C[C@H](CCCCCC)O1.
What is the InChIKey of (2S,6S)-2-hexyl-6-[(E)-prop-1-enyl]oxan-4-one?
The InChIKey is LYYDULWGIDIEEM-RFHLNLMPSA-N. The full InChI is InChI=1S/C14H24O2/c1-3-5-6-7-9-14-11-12(15)10-13(16-14)8-4-2/h4,8,13-14H,3,5-7,9-11H2,1-2H3/b8-4+/t13-,14+/m1/s1.
What are the key properties of (2S,6S)-2-hexyl-6-[(E)-prop-1-enyl]oxan-4-one?
(2S,6S)-2-hexyl-6-[(E)-prop-1-enyl]oxan-4-one has a molecular weight of 224.34 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2-hexyl-6-[(E)-prop-1-enyl]oxan-4-one is sourced from PubChem (CID 101354235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).