3,3,15,15-tetramethyl-7,11-dioxoheptadecanedial

C21H36O4 — CID 23431384

IUPAC3,3,15,15-tetramethyl-7,11-dioxoheptadecanedial
SMILESCC(C)(CC=O)CCCC(=O)CCCC(=O)CCCC(C)(C)CC=O
InChIInChI=1S/C21H36O4/c1-20(2,14-16-22)12-6-10-18(24)8-5-9-19(25)11-7-13-21(3,4)15-17-23/h16-17H,5-15H2,1-4H3
InChIKeyZLSQGLCYEHTDQE-UHFFFAOYSA-N
MW352.52 g/mol
LogP4.87
Rot. Bonds16

About 3,3,15,15-tetramethyl-7,11-dioxoheptadecanedial

3,3,15,15-tetramethyl-7,11-dioxoheptadecanedial (PubChem CID 23431384) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is 3,3,15,15-tetramethyl-7,11-dioxoheptadecanedial.

Molecular Properties

Compound Name3,3,15,15-tetramethyl-7,11-dioxoheptadecanedial
PubChem CID23431384
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name3,3,15,15-tetramethyl-7,11-dioxoheptadecanedial
SMILESCC(C)(CC=O)CCCC(=O)CCCC(=O)CCCC(C)(C)CC=O
InChIInChI=1S/C21H36O4/c1-20(2,14-16-22)12-6-10-18(24)8-5-9-19(25)11-7-13-21(3,4)15-17-23/h16-17H,5-15H2,1-4H3
InChIKeyZLSQGLCYEHTDQE-UHFFFAOYSA-N
XLogP4.87
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,15,15-tetramethyl-7,11-dioxoheptadecanedial?
The IUPAC name of 3,3,15,15-tetramethyl-7,11-dioxoheptadecanedial (CID 23431384) is 3,3,15,15-tetramethyl-7,11-dioxoheptadecanedial.
What is the SMILES notation for 3,3,15,15-tetramethyl-7,11-dioxoheptadecanedial?
The canonical SMILES for 3,3,15,15-tetramethyl-7,11-dioxoheptadecanedial is CC(C)(CC=O)CCCC(=O)CCCC(=O)CCCC(C)(C)CC=O.
What is the InChIKey of 3,3,15,15-tetramethyl-7,11-dioxoheptadecanedial?
The InChIKey is ZLSQGLCYEHTDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O4/c1-20(2,14-16-22)12-6-10-18(24)8-5-9-19(25)11-7-13-21(3,4)15-17-23/h16-17H,5-15H2,1-4H3.
What are the key properties of 3,3,15,15-tetramethyl-7,11-dioxoheptadecanedial?
3,3,15,15-tetramethyl-7,11-dioxoheptadecanedial has a molecular weight of 352.52 g/mol, XLogP of 4.87, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,15,15-tetramethyl-7,11-dioxoheptadecanedial is sourced from PubChem (CID 23431384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).