3,7-dimethyl-6-oxooctanal

C10H18O2 — CID 13023728

IUPAC3,7-dimethyl-6-oxooctanal
SMILESCC(CC=O)CCC(=O)C(C)C
InChIInChI=1S/C10H18O2/c1-8(2)10(12)5-4-9(3)6-7-11/h7-9H,4-6H2,1-3H3
InChIKeyQMGXVXFKXOTDMW-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.22
Rot. Bonds6

About 3,7-dimethyl-6-oxooctanal

3,7-dimethyl-6-oxooctanal (PubChem CID 13023728) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 3,7-dimethyl-6-oxooctanal.

Molecular Properties

Compound Name3,7-dimethyl-6-oxooctanal
PubChem CID13023728
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name3,7-dimethyl-6-oxooctanal
SMILESCC(CC=O)CCC(=O)C(C)C
InChIInChI=1S/C10H18O2/c1-8(2)10(12)5-4-9(3)6-7-11/h7-9H,4-6H2,1-3H3
InChIKeyQMGXVXFKXOTDMW-UHFFFAOYSA-N
XLogP2.22
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.22
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 3,7-dimethyl-6-oxooctanal?
The IUPAC name of 3,7-dimethyl-6-oxooctanal (CID 13023728) is 3,7-dimethyl-6-oxooctanal.
What is the SMILES notation for 3,7-dimethyl-6-oxooctanal?
The canonical SMILES for 3,7-dimethyl-6-oxooctanal is CC(CC=O)CCC(=O)C(C)C.
What is the InChIKey of 3,7-dimethyl-6-oxooctanal?
The InChIKey is QMGXVXFKXOTDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-8(2)10(12)5-4-9(3)6-7-11/h7-9H,4-6H2,1-3H3.
What are the key properties of 3,7-dimethyl-6-oxooctanal?
3,7-dimethyl-6-oxooctanal has a molecular weight of 170.25 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-6-oxooctanal is sourced from PubChem (CID 13023728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).