4,7,11-trimethyldodeca-4,6,10-trien-3-one

C15H24O — CID 3086357

IUPAC4,7,11-trimethyldodeca-4,6,10-trien-3-one
SMILESCCC(=O)C(C)=CC=C(C)CCC=C(C)C
InChIInChI=1S/C15H24O/c1-6-15(16)14(5)11-10-13(4)9-7-8-12(2)3/h8,10-11H,6-7,9H2,1-5H3
InChIKeyIOOAAQDGILGZAW-UHFFFAOYSA-N
MW220.36 g/mol
LogP4.60
Rot. Bonds6

About 4,7,11-trimethyldodeca-4,6,10-trien-3-one

4,7,11-trimethyldodeca-4,6,10-trien-3-one (PubChem CID 3086357) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is 4,7,11-trimethyldodeca-4,6,10-trien-3-one.

Molecular Properties

Compound Name4,7,11-trimethyldodeca-4,6,10-trien-3-one
PubChem CID3086357
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name4,7,11-trimethyldodeca-4,6,10-trien-3-one
SMILESCCC(=O)C(C)=CC=C(C)CCC=C(C)C
InChIInChI=1S/C15H24O/c1-6-15(16)14(5)11-10-13(4)9-7-8-12(2)3/h8,10-11H,6-7,9H2,1-5H3
InChIKeyIOOAAQDGILGZAW-UHFFFAOYSA-N
XLogP4.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 54.60
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,7,11-trimethyldodeca-4,6,10-trien-3-one?
The IUPAC name of 4,7,11-trimethyldodeca-4,6,10-trien-3-one (CID 3086357) is 4,7,11-trimethyldodeca-4,6,10-trien-3-one.
What is the SMILES notation for 4,7,11-trimethyldodeca-4,6,10-trien-3-one?
The canonical SMILES for 4,7,11-trimethyldodeca-4,6,10-trien-3-one is CCC(=O)C(C)=CC=C(C)CCC=C(C)C.
What is the InChIKey of 4,7,11-trimethyldodeca-4,6,10-trien-3-one?
The InChIKey is IOOAAQDGILGZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O/c1-6-15(16)14(5)11-10-13(4)9-7-8-12(2)3/h8,10-11H,6-7,9H2,1-5H3.
What are the key properties of 4,7,11-trimethyldodeca-4,6,10-trien-3-one?
4,7,11-trimethyldodeca-4,6,10-trien-3-one has a molecular weight of 220.36 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,11-trimethyldodeca-4,6,10-trien-3-one is sourced from PubChem (CID 3086357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).