2,5,5,6-tetramethylheptanal

C11H22O — CID 156689524

IUPAC2,5,5,6-tetramethylheptanal
SMILESCC(C=O)CCC(C)(C)C(C)C
InChIInChI=1S/C11H22O/c1-9(2)11(4,5)7-6-10(3)8-12/h8-10H,6-7H2,1-5H3
InChIKeyGRCLIYJHNOWNIY-UHFFFAOYSA-N
MW170.30 g/mol
LogP3.28
Rot. Bonds5

About 2,5,5,6-tetramethylheptanal

2,5,5,6-tetramethylheptanal (PubChem CID 156689524) has the molecular formula C11H22O and a molecular weight of 170.30 g/mol. Its IUPAC name is 2,5,5,6-tetramethylheptanal.

Molecular Properties

Compound Name2,5,5,6-tetramethylheptanal
PubChem CID156689524
Molecular FormulaC11H22O
Molecular Weight170.30 g/mol
Exact Mass170.17
IUPAC Name2,5,5,6-tetramethylheptanal
SMILESCC(C=O)CCC(C)(C)C(C)C
InChIInChI=1S/C11H22O/c1-9(2)11(4,5)7-6-10(3)8-12/h8-10H,6-7H2,1-5H3
InChIKeyGRCLIYJHNOWNIY-UHFFFAOYSA-N
XLogP3.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.30
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5,5,6-tetramethylheptanal?
The IUPAC name of 2,5,5,6-tetramethylheptanal (CID 156689524) is 2,5,5,6-tetramethylheptanal.
What is the SMILES notation for 2,5,5,6-tetramethylheptanal?
The canonical SMILES for 2,5,5,6-tetramethylheptanal is CC(C=O)CCC(C)(C)C(C)C.
What is the InChIKey of 2,5,5,6-tetramethylheptanal?
The InChIKey is GRCLIYJHNOWNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O/c1-9(2)11(4,5)7-6-10(3)8-12/h8-10H,6-7H2,1-5H3.
What are the key properties of 2,5,5,6-tetramethylheptanal?
2,5,5,6-tetramethylheptanal has a molecular weight of 170.30 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5,6-tetramethylheptanal is sourced from PubChem (CID 156689524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).