(2S)-5-hexyl-2-undecyl-2,3-dihydropyran-6-one

C22H40O2 — CID 14607526

IUPAC(2S)-5-hexyl-2-undecyl-2,3-dihydropyran-6-one
SMILESCCCCCCCCCCC[C@H]1CC=C(CCCCCC)C(=O)O1
InChIInChI=1S/C22H40O2/c1-3-5-7-9-10-11-12-13-15-17-21-19-18-20(22(23)24-21)16-14-8-6-4-2/h18,21H,3-17,19H2,1-2H3/t21-/m0/s1
InChIKeyPNTFVBMYNOKWQP-NRFANRHFSA-N
MW336.56 g/mol
LogP7.12
Rot. Bonds15

About (2S)-5-hexyl-2-undecyl-2,3-dihydropyran-6-one

(2S)-5-hexyl-2-undecyl-2,3-dihydropyran-6-one (PubChem CID 14607526) has the molecular formula C22H40O2 and a molecular weight of 336.56 g/mol. Its IUPAC name is (2S)-5-hexyl-2-undecyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2S)-5-hexyl-2-undecyl-2,3-dihydropyran-6-one
PubChem CID14607526
Molecular FormulaC22H40O2
Molecular Weight336.56 g/mol
Exact Mass336.30
IUPAC Name(2S)-5-hexyl-2-undecyl-2,3-dihydropyran-6-one
SMILESCCCCCCCCCCC[C@H]1CC=C(CCCCCC)C(=O)O1
InChIInChI=1S/C22H40O2/c1-3-5-7-9-10-11-12-13-15-17-21-19-18-20(22(23)24-21)16-14-8-6-4-2/h18,21H,3-17,19H2,1-2H3/t21-/m0/s1
InChIKeyPNTFVBMYNOKWQP-NRFANRHFSA-N
XLogP7.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.56
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-hexyl-2-undecyl-2,3-dihydropyran-6-one?
The IUPAC name of (2S)-5-hexyl-2-undecyl-2,3-dihydropyran-6-one (CID 14607526) is (2S)-5-hexyl-2-undecyl-2,3-dihydropyran-6-one.
What is the SMILES notation for (2S)-5-hexyl-2-undecyl-2,3-dihydropyran-6-one?
The canonical SMILES for (2S)-5-hexyl-2-undecyl-2,3-dihydropyran-6-one is CCCCCCCCCCC[C@H]1CC=C(CCCCCC)C(=O)O1.
What is the InChIKey of (2S)-5-hexyl-2-undecyl-2,3-dihydropyran-6-one?
The InChIKey is PNTFVBMYNOKWQP-NRFANRHFSA-N. The full InChI is InChI=1S/C22H40O2/c1-3-5-7-9-10-11-12-13-15-17-21-19-18-20(22(23)24-21)16-14-8-6-4-2/h18,21H,3-17,19H2,1-2H3/t21-/m0/s1.
What are the key properties of (2S)-5-hexyl-2-undecyl-2,3-dihydropyran-6-one?
(2S)-5-hexyl-2-undecyl-2,3-dihydropyran-6-one has a molecular weight of 336.56 g/mol, XLogP of 7.12, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-hexyl-2-undecyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 14607526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).