2-butyl-2-(3,5-dibutyl-4-hydroxy-6-oxopyran-2-yl)octanal

C25H42O4 — CID 54732424

IUPAC2-butyl-2-(3,5-dibutyl-4-hydroxy-6-oxopyran-2-yl)octanal
SMILESCCCCCCC(C=O)(CCCC)c1oc(=O)c(CCCC)c(O)c1CCCC
InChIInChI=1S/C25H42O4/c1-5-9-13-14-18-25(19-26,17-12-8-4)23-20(15-10-6-2)22(27)21(16-11-7-3)24(28)29-23/h19,27H,5-18H2,1-4H3
InChIKeyMLTDUHSWTZFCMQ-UHFFFAOYSA-N
MW406.61 g/mol
LogP6.63
Rot. Bonds16

About 2-butyl-2-(3,5-dibutyl-4-hydroxy-6-oxopyran-2-yl)octanal

2-butyl-2-(3,5-dibutyl-4-hydroxy-6-oxopyran-2-yl)octanal (PubChem CID 54732424) has the molecular formula C25H42O4 and a molecular weight of 406.61 g/mol. Its IUPAC name is 2-butyl-2-(3,5-dibutyl-4-hydroxy-6-oxopyran-2-yl)octanal.

Molecular Properties

Compound Name2-butyl-2-(3,5-dibutyl-4-hydroxy-6-oxopyran-2-yl)octanal
PubChem CID54732424
Molecular FormulaC25H42O4
Molecular Weight406.61 g/mol
Exact Mass406.31
IUPAC Name2-butyl-2-(3,5-dibutyl-4-hydroxy-6-oxopyran-2-yl)octanal
SMILESCCCCCCC(C=O)(CCCC)c1oc(=O)c(CCCC)c(O)c1CCCC
InChIInChI=1S/C25H42O4/c1-5-9-13-14-18-25(19-26,17-12-8-4)23-20(15-10-6-2)22(27)21(16-11-7-3)24(28)29-23/h19,27H,5-18H2,1-4H3
InChIKeyMLTDUHSWTZFCMQ-UHFFFAOYSA-N
XLogP6.63
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-(3,5-dibutyl-4-hydroxy-6-oxopyran-2-yl)octanal?
The IUPAC name of 2-butyl-2-(3,5-dibutyl-4-hydroxy-6-oxopyran-2-yl)octanal (CID 54732424) is 2-butyl-2-(3,5-dibutyl-4-hydroxy-6-oxopyran-2-yl)octanal.
What is the SMILES notation for 2-butyl-2-(3,5-dibutyl-4-hydroxy-6-oxopyran-2-yl)octanal?
The canonical SMILES for 2-butyl-2-(3,5-dibutyl-4-hydroxy-6-oxopyran-2-yl)octanal is CCCCCCC(C=O)(CCCC)c1oc(=O)c(CCCC)c(O)c1CCCC.
What is the InChIKey of 2-butyl-2-(3,5-dibutyl-4-hydroxy-6-oxopyran-2-yl)octanal?
The InChIKey is MLTDUHSWTZFCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O4/c1-5-9-13-14-18-25(19-26,17-12-8-4)23-20(15-10-6-2)22(27)21(16-11-7-3)24(28)29-23/h19,27H,5-18H2,1-4H3.
What are the key properties of 2-butyl-2-(3,5-dibutyl-4-hydroxy-6-oxopyran-2-yl)octanal?
2-butyl-2-(3,5-dibutyl-4-hydroxy-6-oxopyran-2-yl)octanal has a molecular weight of 406.61 g/mol, XLogP of 6.63, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-(3,5-dibutyl-4-hydroxy-6-oxopyran-2-yl)octanal is sourced from PubChem (CID 54732424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).