5-methylhexa-1,5-dien-1-one

C7H10O — CID 134893405

IUPAC5-methylhexa-1,5-dien-1-one
SMILESC=C(C)CCC=C=O
InChIInChI=1S/C7H10O/c1-7(2)5-3-4-6-8/h4H,1,3,5H2,2H3
InChIKeyORXGUIMYEIDYEY-UHFFFAOYSA-N
MW110.16 g/mol
LogP1.73
Rot. Bonds3

About 5-methylhexa-1,5-dien-1-one

5-methylhexa-1,5-dien-1-one (PubChem CID 134893405) has the molecular formula C7H10O and a molecular weight of 110.16 g/mol. Its IUPAC name is 5-methylhexa-1,5-dien-1-one.

Molecular Properties

Compound Name5-methylhexa-1,5-dien-1-one
PubChem CID134893405
Molecular FormulaC7H10O
Molecular Weight110.16 g/mol
Exact Mass110.07
IUPAC Name5-methylhexa-1,5-dien-1-one
SMILESC=C(C)CCC=C=O
InChIInChI=1S/C7H10O/c1-7(2)5-3-4-6-8/h4H,1,3,5H2,2H3
InChIKeyORXGUIMYEIDYEY-UHFFFAOYSA-N
XLogP1.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.16
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methylhexa-1,5-dien-1-one?
The IUPAC name of 5-methylhexa-1,5-dien-1-one (CID 134893405) is 5-methylhexa-1,5-dien-1-one.
What is the SMILES notation for 5-methylhexa-1,5-dien-1-one?
The canonical SMILES for 5-methylhexa-1,5-dien-1-one is C=C(C)CCC=C=O.
What is the InChIKey of 5-methylhexa-1,5-dien-1-one?
The InChIKey is ORXGUIMYEIDYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O/c1-7(2)5-3-4-6-8/h4H,1,3,5H2,2H3.
What are the key properties of 5-methylhexa-1,5-dien-1-one?
5-methylhexa-1,5-dien-1-one has a molecular weight of 110.16 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylhexa-1,5-dien-1-one is sourced from PubChem (CID 134893405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).