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

C24H40O4 — CID 54707144

IUPAC2-butyl-2-(3,5-dibutyl-4-hydroxy-6-oxopyran-2-yl)heptanal
SMILESCCCCCC(C=O)(CCCC)c1oc(=O)c(CCCC)c(O)c1CCCC
InChIInChI=1S/C24H40O4/c1-5-9-13-17-24(18-25,16-12-8-4)22-19(14-10-6-2)21(26)20(15-11-7-3)23(27)28-22/h18,26H,5-17H2,1-4H3
InChIKeyBHILJTVUGNIZMP-UHFFFAOYSA-N
MW392.58 g/mol
LogP6.24
Rot. Bonds15

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

2-butyl-2-(3,5-dibutyl-4-hydroxy-6-oxopyran-2-yl)heptanal (PubChem CID 54707144) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is 2-butyl-2-(3,5-dibutyl-4-hydroxy-6-oxopyran-2-yl)heptanal.

Molecular Properties

Compound Name2-butyl-2-(3,5-dibutyl-4-hydroxy-6-oxopyran-2-yl)heptanal
PubChem CID54707144
Molecular FormulaC24H40O4
Molecular Weight392.58 g/mol
Exact Mass392.29
IUPAC Name2-butyl-2-(3,5-dibutyl-4-hydroxy-6-oxopyran-2-yl)heptanal
SMILESCCCCCC(C=O)(CCCC)c1oc(=O)c(CCCC)c(O)c1CCCC
InChIInChI=1S/C24H40O4/c1-5-9-13-17-24(18-25,16-12-8-4)22-19(14-10-6-2)21(26)20(15-11-7-3)23(27)28-22/h18,26H,5-17H2,1-4H3
InChIKeyBHILJTVUGNIZMP-UHFFFAOYSA-N
XLogP6.24
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 ≤ 56.24
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)heptanal?
The IUPAC name of 2-butyl-2-(3,5-dibutyl-4-hydroxy-6-oxopyran-2-yl)heptanal (CID 54707144) is 2-butyl-2-(3,5-dibutyl-4-hydroxy-6-oxopyran-2-yl)heptanal.
What is the SMILES notation for 2-butyl-2-(3,5-dibutyl-4-hydroxy-6-oxopyran-2-yl)heptanal?
The canonical SMILES for 2-butyl-2-(3,5-dibutyl-4-hydroxy-6-oxopyran-2-yl)heptanal is CCCCCC(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)heptanal?
The InChIKey is BHILJTVUGNIZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O4/c1-5-9-13-17-24(18-25,16-12-8-4)22-19(14-10-6-2)21(26)20(15-11-7-3)23(27)28-22/h18,26H,5-17H2,1-4H3.
What are the key properties of 2-butyl-2-(3,5-dibutyl-4-hydroxy-6-oxopyran-2-yl)heptanal?
2-butyl-2-(3,5-dibutyl-4-hydroxy-6-oxopyran-2-yl)heptanal has a molecular weight of 392.58 g/mol, XLogP of 6.24, 15 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)heptanal is sourced from PubChem (CID 54707144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).