5,5,8-trimethylnona-3,7-dien-2-one

C12H20O — CID 3274410

IUPAC5,5,8-trimethylnona-3,7-dien-2-one
SMILESCC(=O)C=CC(C)(C)CC=C(C)C
InChIInChI=1S/C12H20O/c1-10(2)6-8-12(4,5)9-7-11(3)13/h6-7,9H,8H2,1-5H3
InChIKeyDGGSFVWCYRBAHV-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.51
Rot. Bonds4

About 5,5,8-trimethylnona-3,7-dien-2-one

5,5,8-trimethylnona-3,7-dien-2-one (PubChem CID 3274410) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 5,5,8-trimethylnona-3,7-dien-2-one.

Molecular Properties

Compound Name5,5,8-trimethylnona-3,7-dien-2-one
PubChem CID3274410
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name5,5,8-trimethylnona-3,7-dien-2-one
SMILESCC(=O)C=CC(C)(C)CC=C(C)C
InChIInChI=1S/C12H20O/c1-10(2)6-8-12(4,5)9-7-11(3)13/h6-7,9H,8H2,1-5H3
InChIKeyDGGSFVWCYRBAHV-UHFFFAOYSA-N
XLogP3.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5,8-trimethylnona-3,7-dien-2-one?
The IUPAC name of 5,5,8-trimethylnona-3,7-dien-2-one (CID 3274410) is 5,5,8-trimethylnona-3,7-dien-2-one.
What is the SMILES notation for 5,5,8-trimethylnona-3,7-dien-2-one?
The canonical SMILES for 5,5,8-trimethylnona-3,7-dien-2-one is CC(=O)C=CC(C)(C)CC=C(C)C.
What is the InChIKey of 5,5,8-trimethylnona-3,7-dien-2-one?
The InChIKey is DGGSFVWCYRBAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-10(2)6-8-12(4,5)9-7-11(3)13/h6-7,9H,8H2,1-5H3.
What are the key properties of 5,5,8-trimethylnona-3,7-dien-2-one?
5,5,8-trimethylnona-3,7-dien-2-one has a molecular weight of 180.29 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,8-trimethylnona-3,7-dien-2-one is sourced from PubChem (CID 3274410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).