3,5-dimethylhepta-1,6-dien-4-one

C9H14O — CID 87088794

IUPAC3,5-dimethylhepta-1,6-dien-4-one
SMILESC=CC(C)C(=O)C(C)C=C
InChIInChI=1S/C9H14O/c1-5-7(3)9(10)8(4)6-2/h5-8H,1-2H2,3-4H3
InChIKeyYYWOXPGHTYRUMX-UHFFFAOYSA-N
MW138.21 g/mol
LogP2.20
Rot. Bonds4

About 3,5-dimethylhepta-1,6-dien-4-one

3,5-dimethylhepta-1,6-dien-4-one (PubChem CID 87088794) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is 3,5-dimethylhepta-1,6-dien-4-one.

Molecular Properties

Compound Name3,5-dimethylhepta-1,6-dien-4-one
PubChem CID87088794
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name3,5-dimethylhepta-1,6-dien-4-one
SMILESC=CC(C)C(=O)C(C)C=C
InChIInChI=1S/C9H14O/c1-5-7(3)9(10)8(4)6-2/h5-8H,1-2H2,3-4H3
InChIKeyYYWOXPGHTYRUMX-UHFFFAOYSA-N
XLogP2.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethylhepta-1,6-dien-4-one?
The IUPAC name of 3,5-dimethylhepta-1,6-dien-4-one (CID 87088794) is 3,5-dimethylhepta-1,6-dien-4-one.
What is the SMILES notation for 3,5-dimethylhepta-1,6-dien-4-one?
The canonical SMILES for 3,5-dimethylhepta-1,6-dien-4-one is C=CC(C)C(=O)C(C)C=C.
What is the InChIKey of 3,5-dimethylhepta-1,6-dien-4-one?
The InChIKey is YYWOXPGHTYRUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O/c1-5-7(3)9(10)8(4)6-2/h5-8H,1-2H2,3-4H3.
What are the key properties of 3,5-dimethylhepta-1,6-dien-4-one?
3,5-dimethylhepta-1,6-dien-4-one has a molecular weight of 138.21 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethylhepta-1,6-dien-4-one is sourced from PubChem (CID 87088794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).