3,5-dibutyl-4-hydroxy-6-[(5S)-6-oxoundecan-5-yl]pyran-2-one

C24H40O4 — CID 124524431

IUPAC3,5-dibutyl-4-hydroxy-6-[(5S)-6-oxoundecan-5-yl]pyran-2-one
SMILESCCCCCC(=O)C(CCCC)c1oc(=O)c(CCCC)c(O)c1CCCC
InChIInChI=1S/C24H40O4/c1-5-9-13-17-21(25)18(14-10-6-2)23-19(15-11-7-3)22(26)20(16-12-8-4)24(27)28-23/h18,26H,5-17H2,1-4H3
InChIKeySNSPVFCYLPZTRZ-UHFFFAOYSA-N
MW392.58 g/mol
LogP6.45
Rot. Bonds15

About 3,5-dibutyl-4-hydroxy-6-[(5S)-6-oxoundecan-5-yl]pyran-2-one

3,5-dibutyl-4-hydroxy-6-[(5S)-6-oxoundecan-5-yl]pyran-2-one (PubChem CID 124524431) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is 3,5-dibutyl-4-hydroxy-6-[(5S)-6-oxoundecan-5-yl]pyran-2-one.

Molecular Properties

Compound Name3,5-dibutyl-4-hydroxy-6-[(5S)-6-oxoundecan-5-yl]pyran-2-one
PubChem CID124524431
Molecular FormulaC24H40O4
Molecular Weight392.58 g/mol
Exact Mass392.29
IUPAC Name3,5-dibutyl-4-hydroxy-6-[(5S)-6-oxoundecan-5-yl]pyran-2-one
SMILESCCCCCC(=O)C(CCCC)c1oc(=O)c(CCCC)c(O)c1CCCC
InChIInChI=1S/C24H40O4/c1-5-9-13-17-21(25)18(14-10-6-2)23-19(15-11-7-3)22(26)20(16-12-8-4)24(27)28-23/h18,26H,5-17H2,1-4H3
InChIKeySNSPVFCYLPZTRZ-UHFFFAOYSA-N
XLogP6.45
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3,5-dibutyl-4-hydroxy-6-[(5S)-6-oxoundecan-5-yl]pyran-2-one?
The IUPAC name of 3,5-dibutyl-4-hydroxy-6-[(5S)-6-oxoundecan-5-yl]pyran-2-one (CID 124524431) is 3,5-dibutyl-4-hydroxy-6-[(5S)-6-oxoundecan-5-yl]pyran-2-one.
What is the SMILES notation for 3,5-dibutyl-4-hydroxy-6-[(5S)-6-oxoundecan-5-yl]pyran-2-one?
The canonical SMILES for 3,5-dibutyl-4-hydroxy-6-[(5S)-6-oxoundecan-5-yl]pyran-2-one is CCCCCC(=O)C(CCCC)c1oc(=O)c(CCCC)c(O)c1CCCC.
What is the InChIKey of 3,5-dibutyl-4-hydroxy-6-[(5S)-6-oxoundecan-5-yl]pyran-2-one?
The InChIKey is SNSPVFCYLPZTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O4/c1-5-9-13-17-21(25)18(14-10-6-2)23-19(15-11-7-3)22(26)20(16-12-8-4)24(27)28-23/h18,26H,5-17H2,1-4H3.
What are the key properties of 3,5-dibutyl-4-hydroxy-6-[(5S)-6-oxoundecan-5-yl]pyran-2-one?
3,5-dibutyl-4-hydroxy-6-[(5S)-6-oxoundecan-5-yl]pyran-2-one has a molecular weight of 392.58 g/mol, XLogP of 6.45, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibutyl-4-hydroxy-6-[(5S)-6-oxoundecan-5-yl]pyran-2-one is sourced from PubChem (CID 124524431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).