3,4,5-trimethyl-7-oxooctanal

C11H20O2 — CID 87219709

IUPAC3,4,5-trimethyl-7-oxooctanal
SMILESCC(=O)CC(C)C(C)C(C)CC=O
InChIInChI=1S/C11H20O2/c1-8(5-6-12)11(4)9(2)7-10(3)13/h6,8-9,11H,5,7H2,1-4H3
InChIKeyIJGFCHJDWWOTQL-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.46
Rot. Bonds6

About 3,4,5-trimethyl-7-oxooctanal

3,4,5-trimethyl-7-oxooctanal (PubChem CID 87219709) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 3,4,5-trimethyl-7-oxooctanal.

Molecular Properties

Compound Name3,4,5-trimethyl-7-oxooctanal
PubChem CID87219709
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name3,4,5-trimethyl-7-oxooctanal
SMILESCC(=O)CC(C)C(C)C(C)CC=O
InChIInChI=1S/C11H20O2/c1-8(5-6-12)11(4)9(2)7-10(3)13/h6,8-9,11H,5,7H2,1-4H3
InChIKeyIJGFCHJDWWOTQL-UHFFFAOYSA-N
XLogP2.46
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.46
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 3,4,5-trimethyl-7-oxooctanal?
The IUPAC name of 3,4,5-trimethyl-7-oxooctanal (CID 87219709) is 3,4,5-trimethyl-7-oxooctanal.
What is the SMILES notation for 3,4,5-trimethyl-7-oxooctanal?
The canonical SMILES for 3,4,5-trimethyl-7-oxooctanal is CC(=O)CC(C)C(C)C(C)CC=O.
What is the InChIKey of 3,4,5-trimethyl-7-oxooctanal?
The InChIKey is IJGFCHJDWWOTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-8(5-6-12)11(4)9(2)7-10(3)13/h6,8-9,11H,5,7H2,1-4H3.
What are the key properties of 3,4,5-trimethyl-7-oxooctanal?
3,4,5-trimethyl-7-oxooctanal has a molecular weight of 184.28 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethyl-7-oxooctanal is sourced from PubChem (CID 87219709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).