2,4-bis(3-methylbutan-2-yl)-2,4-bis(2-methylpropyl)-3-oxopentanedial

C23H42O3 — CID 169225610

IUPAC2,4-bis(3-methylbutan-2-yl)-2,4-bis(2-methylpropyl)-3-oxopentanedial
SMILESCC(C)CC(C=O)(C(=O)C(C=O)(CC(C)C)C(C)C(C)C)C(C)C(C)C
InChIInChI=1S/C23H42O3/c1-15(2)11-22(13-24,19(9)17(5)6)21(26)23(14-25,12-16(3)4)20(10)18(7)8/h13-20H,11-12H2,1-10H3
InChIKeyCGPWKDNCLFGBDS-UHFFFAOYSA-N
MW366.59 g/mol
LogP5.60
Rot. Bonds12

About 2,4-bis(3-methylbutan-2-yl)-2,4-bis(2-methylpropyl)-3-oxopentanedial

2,4-bis(3-methylbutan-2-yl)-2,4-bis(2-methylpropyl)-3-oxopentanedial (PubChem CID 169225610) has the molecular formula C23H42O3 and a molecular weight of 366.59 g/mol. Its IUPAC name is 2,4-bis(3-methylbutan-2-yl)-2,4-bis(2-methylpropyl)-3-oxopentanedial.

Molecular Properties

Compound Name2,4-bis(3-methylbutan-2-yl)-2,4-bis(2-methylpropyl)-3-oxopentanedial
PubChem CID169225610
Molecular FormulaC23H42O3
Molecular Weight366.59 g/mol
Exact Mass366.31
IUPAC Name2,4-bis(3-methylbutan-2-yl)-2,4-bis(2-methylpropyl)-3-oxopentanedial
SMILESCC(C)CC(C=O)(C(=O)C(C=O)(CC(C)C)C(C)C(C)C)C(C)C(C)C
InChIInChI=1S/C23H42O3/c1-15(2)11-22(13-24,19(9)17(5)6)21(26)23(14-25,12-16(3)4)20(10)18(7)8/h13-20H,11-12H2,1-10H3
InChIKeyCGPWKDNCLFGBDS-UHFFFAOYSA-N
XLogP5.60
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.59
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(3-methylbutan-2-yl)-2,4-bis(2-methylpropyl)-3-oxopentanedial?
The IUPAC name of 2,4-bis(3-methylbutan-2-yl)-2,4-bis(2-methylpropyl)-3-oxopentanedial (CID 169225610) is 2,4-bis(3-methylbutan-2-yl)-2,4-bis(2-methylpropyl)-3-oxopentanedial.
What is the SMILES notation for 2,4-bis(3-methylbutan-2-yl)-2,4-bis(2-methylpropyl)-3-oxopentanedial?
The canonical SMILES for 2,4-bis(3-methylbutan-2-yl)-2,4-bis(2-methylpropyl)-3-oxopentanedial is CC(C)CC(C=O)(C(=O)C(C=O)(CC(C)C)C(C)C(C)C)C(C)C(C)C.
What is the InChIKey of 2,4-bis(3-methylbutan-2-yl)-2,4-bis(2-methylpropyl)-3-oxopentanedial?
The InChIKey is CGPWKDNCLFGBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O3/c1-15(2)11-22(13-24,19(9)17(5)6)21(26)23(14-25,12-16(3)4)20(10)18(7)8/h13-20H,11-12H2,1-10H3.
What are the key properties of 2,4-bis(3-methylbutan-2-yl)-2,4-bis(2-methylpropyl)-3-oxopentanedial?
2,4-bis(3-methylbutan-2-yl)-2,4-bis(2-methylpropyl)-3-oxopentanedial has a molecular weight of 366.59 g/mol, XLogP of 5.60, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(3-methylbutan-2-yl)-2,4-bis(2-methylpropyl)-3-oxopentanedial is sourced from PubChem (CID 169225610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).