2,2,3,5,6-pentamethyl-4-oxoheptanal

C12H22O2 — CID 173345274

IUPAC2,2,3,5,6-pentamethyl-4-oxoheptanal
SMILESCC(C)C(C)C(=O)C(C)C(C)(C)C=O
InChIInChI=1S/C12H22O2/c1-8(2)9(3)11(14)10(4)12(5,6)7-13/h7-10H,1-6H3
InChIKeyZEVFVYPOMITWBW-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.71
Rot. Bonds5

About 2,2,3,5,6-pentamethyl-4-oxoheptanal

2,2,3,5,6-pentamethyl-4-oxoheptanal (PubChem CID 173345274) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 2,2,3,5,6-pentamethyl-4-oxoheptanal.

Molecular Properties

Compound Name2,2,3,5,6-pentamethyl-4-oxoheptanal
PubChem CID173345274
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name2,2,3,5,6-pentamethyl-4-oxoheptanal
SMILESCC(C)C(C)C(=O)C(C)C(C)(C)C=O
InChIInChI=1S/C12H22O2/c1-8(2)9(3)11(14)10(4)12(5,6)7-13/h7-10H,1-6H3
InChIKeyZEVFVYPOMITWBW-UHFFFAOYSA-N
XLogP2.71
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,5,6-pentamethyl-4-oxoheptanal?
The IUPAC name of 2,2,3,5,6-pentamethyl-4-oxoheptanal (CID 173345274) is 2,2,3,5,6-pentamethyl-4-oxoheptanal.
What is the SMILES notation for 2,2,3,5,6-pentamethyl-4-oxoheptanal?
The canonical SMILES for 2,2,3,5,6-pentamethyl-4-oxoheptanal is CC(C)C(C)C(=O)C(C)C(C)(C)C=O.
What is the InChIKey of 2,2,3,5,6-pentamethyl-4-oxoheptanal?
The InChIKey is ZEVFVYPOMITWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-8(2)9(3)11(14)10(4)12(5,6)7-13/h7-10H,1-6H3.
What are the key properties of 2,2,3,5,6-pentamethyl-4-oxoheptanal?
2,2,3,5,6-pentamethyl-4-oxoheptanal has a molecular weight of 198.31 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,5,6-pentamethyl-4-oxoheptanal is sourced from PubChem (CID 173345274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).