3,3,7,7-tetramethyloct-5-en-4-one

C12H22O — CID 123897917

IUPAC3,3,7,7-tetramethyloct-5-en-4-one
SMILESCCC(C)(C)C(=O)C=CC(C)(C)C
InChIInChI=1S/C12H22O/c1-7-12(5,6)10(13)8-9-11(2,3)4/h8-9H,7H2,1-6H3
InChIKeyPMOYIDVGJXZNPP-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.59
Rot. Bonds3

About 3,3,7,7-tetramethyloct-5-en-4-one

3,3,7,7-tetramethyloct-5-en-4-one (PubChem CID 123897917) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is 3,3,7,7-tetramethyloct-5-en-4-one.

Molecular Properties

Compound Name3,3,7,7-tetramethyloct-5-en-4-one
PubChem CID123897917
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name3,3,7,7-tetramethyloct-5-en-4-one
SMILESCCC(C)(C)C(=O)C=CC(C)(C)C
InChIInChI=1S/C12H22O/c1-7-12(5,6)10(13)8-9-11(2,3)4/h8-9H,7H2,1-6H3
InChIKeyPMOYIDVGJXZNPP-UHFFFAOYSA-N
XLogP3.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,7,7-tetramethyloct-5-en-4-one?
The IUPAC name of 3,3,7,7-tetramethyloct-5-en-4-one (CID 123897917) is 3,3,7,7-tetramethyloct-5-en-4-one.
What is the SMILES notation for 3,3,7,7-tetramethyloct-5-en-4-one?
The canonical SMILES for 3,3,7,7-tetramethyloct-5-en-4-one is CCC(C)(C)C(=O)C=CC(C)(C)C.
What is the InChIKey of 3,3,7,7-tetramethyloct-5-en-4-one?
The InChIKey is PMOYIDVGJXZNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-7-12(5,6)10(13)8-9-11(2,3)4/h8-9H,7H2,1-6H3.
What are the key properties of 3,3,7,7-tetramethyloct-5-en-4-one?
3,3,7,7-tetramethyloct-5-en-4-one has a molecular weight of 182.31 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,7,7-tetramethyloct-5-en-4-one is sourced from PubChem (CID 123897917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).