3,7-dimethyl-6-oxononanal

C11H20O2 — CID 171384002

IUPAC3,7-dimethyl-6-oxononanal
SMILESCCC(C)C(=O)CCC(C)CC=O
InChIInChI=1S/C11H20O2/c1-4-10(3)11(13)6-5-9(2)7-8-12/h8-10H,4-7H2,1-3H3
InChIKeyDLKXOIZSISFVNO-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.61
Rot. Bonds7

About 3,7-dimethyl-6-oxononanal

3,7-dimethyl-6-oxononanal (PubChem CID 171384002) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 3,7-dimethyl-6-oxononanal.

Molecular Properties

Compound Name3,7-dimethyl-6-oxononanal
PubChem CID171384002
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name3,7-dimethyl-6-oxononanal
SMILESCCC(C)C(=O)CCC(C)CC=O
InChIInChI=1S/C11H20O2/c1-4-10(3)11(13)6-5-9(2)7-8-12/h8-10H,4-7H2,1-3H3
InChIKeyDLKXOIZSISFVNO-UHFFFAOYSA-N
XLogP2.61
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.61
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-oxononanal?
The IUPAC name of 3,7-dimethyl-6-oxononanal (CID 171384002) is 3,7-dimethyl-6-oxononanal.
What is the SMILES notation for 3,7-dimethyl-6-oxononanal?
The canonical SMILES for 3,7-dimethyl-6-oxononanal is CCC(C)C(=O)CCC(C)CC=O.
What is the InChIKey of 3,7-dimethyl-6-oxononanal?
The InChIKey is DLKXOIZSISFVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-4-10(3)11(13)6-5-9(2)7-8-12/h8-10H,4-7H2,1-3H3.
What are the key properties of 3,7-dimethyl-6-oxononanal?
3,7-dimethyl-6-oxononanal has a molecular weight of 184.28 g/mol, XLogP of 2.61, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-6-oxononanal is sourced from PubChem (CID 171384002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).