2-ethyl-4,4,5,8,9,9-hexamethyl-6-(2-methylbutanoyl)-3,7-dioxo-2-pentan-3-yldecanal

C28H50O4 — CID 173278193

IUPAC2-ethyl-4,4,5,8,9,9-hexamethyl-6-(2-methylbutanoyl)-3,7-dioxo-2-pentan-3-yldecanal
SMILESCCC(C)C(=O)C(C(=O)C(C)C(C)(C)C)C(C)C(C)(C)C(=O)C(C=O)(CC)C(CC)CC
InChIInChI=1S/C28H50O4/c1-13-18(5)23(30)22(24(31)20(7)26(8,9)10)19(6)27(11,12)25(32)28(16-4,17-29)21(14-2)15-3/h17-22H,13-16H2,1-12H3
InChIKeyMYQGMLZQIQFWEE-UHFFFAOYSA-N
MW450.70 g/mol
LogP6.73
Rot. Bonds14

About 2-ethyl-4,4,5,8,9,9-hexamethyl-6-(2-methylbutanoyl)-3,7-dioxo-2-pentan-3-yldecanal

2-ethyl-4,4,5,8,9,9-hexamethyl-6-(2-methylbutanoyl)-3,7-dioxo-2-pentan-3-yldecanal (PubChem CID 173278193) has the molecular formula C28H50O4 and a molecular weight of 450.70 g/mol. Its IUPAC name is 2-ethyl-4,4,5,8,9,9-hexamethyl-6-(2-methylbutanoyl)-3,7-dioxo-2-pentan-3-yldecanal.

Molecular Properties

Compound Name2-ethyl-4,4,5,8,9,9-hexamethyl-6-(2-methylbutanoyl)-3,7-dioxo-2-pentan-3-yldecanal
PubChem CID173278193
Molecular FormulaC28H50O4
Molecular Weight450.70 g/mol
Exact Mass450.37
IUPAC Name2-ethyl-4,4,5,8,9,9-hexamethyl-6-(2-methylbutanoyl)-3,7-dioxo-2-pentan-3-yldecanal
SMILESCCC(C)C(=O)C(C(=O)C(C)C(C)(C)C)C(C)C(C)(C)C(=O)C(C=O)(CC)C(CC)CC
InChIInChI=1S/C28H50O4/c1-13-18(5)23(30)22(24(31)20(7)26(8,9)10)19(6)27(11,12)25(32)28(16-4,17-29)21(14-2)15-3/h17-22H,13-16H2,1-12H3
InChIKeyMYQGMLZQIQFWEE-UHFFFAOYSA-N
XLogP6.73
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.70
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-ethyl-4,4,5,8,9,9-hexamethyl-6-(2-methylbutanoyl)-3,7-dioxo-2-pentan-3-yldecanal?
The IUPAC name of 2-ethyl-4,4,5,8,9,9-hexamethyl-6-(2-methylbutanoyl)-3,7-dioxo-2-pentan-3-yldecanal (CID 173278193) is 2-ethyl-4,4,5,8,9,9-hexamethyl-6-(2-methylbutanoyl)-3,7-dioxo-2-pentan-3-yldecanal.
What is the SMILES notation for 2-ethyl-4,4,5,8,9,9-hexamethyl-6-(2-methylbutanoyl)-3,7-dioxo-2-pentan-3-yldecanal?
The canonical SMILES for 2-ethyl-4,4,5,8,9,9-hexamethyl-6-(2-methylbutanoyl)-3,7-dioxo-2-pentan-3-yldecanal is CCC(C)C(=O)C(C(=O)C(C)C(C)(C)C)C(C)C(C)(C)C(=O)C(C=O)(CC)C(CC)CC.
What is the InChIKey of 2-ethyl-4,4,5,8,9,9-hexamethyl-6-(2-methylbutanoyl)-3,7-dioxo-2-pentan-3-yldecanal?
The InChIKey is MYQGMLZQIQFWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50O4/c1-13-18(5)23(30)22(24(31)20(7)26(8,9)10)19(6)27(11,12)25(32)28(16-4,17-29)21(14-2)15-3/h17-22H,13-16H2,1-12H3.
What are the key properties of 2-ethyl-4,4,5,8,9,9-hexamethyl-6-(2-methylbutanoyl)-3,7-dioxo-2-pentan-3-yldecanal?
2-ethyl-4,4,5,8,9,9-hexamethyl-6-(2-methylbutanoyl)-3,7-dioxo-2-pentan-3-yldecanal has a molecular weight of 450.70 g/mol, XLogP of 6.73, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4,4,5,8,9,9-hexamethyl-6-(2-methylbutanoyl)-3,7-dioxo-2-pentan-3-yldecanal is sourced from PubChem (CID 173278193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).