4-ethenyl-2,5-dimethylhexa-1,5-dien-3-one

C10H14O — CID 102321615

IUPAC4-ethenyl-2,5-dimethylhexa-1,5-dien-3-one
SMILESC=CC(C(=C)C)C(=O)C(=C)C
InChIInChI=1S/C10H14O/c1-6-9(7(2)3)10(11)8(4)5/h6,9H,1-2,4H2,3,5H3
InChIKeyPPTCSTJLHHXGRL-UHFFFAOYSA-N
MW150.22 g/mol
LogP2.51
Rot. Bonds4

About 4-ethenyl-2,5-dimethylhexa-1,5-dien-3-one

4-ethenyl-2,5-dimethylhexa-1,5-dien-3-one (PubChem CID 102321615) has the molecular formula C10H14O and a molecular weight of 150.22 g/mol. Its IUPAC name is 4-ethenyl-2,5-dimethylhexa-1,5-dien-3-one.

Molecular Properties

Compound Name4-ethenyl-2,5-dimethylhexa-1,5-dien-3-one
PubChem CID102321615
Molecular FormulaC10H14O
Molecular Weight150.22 g/mol
Exact Mass150.10
IUPAC Name4-ethenyl-2,5-dimethylhexa-1,5-dien-3-one
SMILESC=CC(C(=C)C)C(=O)C(=C)C
InChIInChI=1S/C10H14O/c1-6-9(7(2)3)10(11)8(4)5/h6,9H,1-2,4H2,3,5H3
InChIKeyPPTCSTJLHHXGRL-UHFFFAOYSA-N
XLogP2.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 52.51
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 4-ethenyl-2,5-dimethylhexa-1,5-dien-3-one?
The IUPAC name of 4-ethenyl-2,5-dimethylhexa-1,5-dien-3-one (CID 102321615) is 4-ethenyl-2,5-dimethylhexa-1,5-dien-3-one.
What is the SMILES notation for 4-ethenyl-2,5-dimethylhexa-1,5-dien-3-one?
The canonical SMILES for 4-ethenyl-2,5-dimethylhexa-1,5-dien-3-one is C=CC(C(=C)C)C(=O)C(=C)C.
What is the InChIKey of 4-ethenyl-2,5-dimethylhexa-1,5-dien-3-one?
The InChIKey is PPTCSTJLHHXGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O/c1-6-9(7(2)3)10(11)8(4)5/h6,9H,1-2,4H2,3,5H3.
What are the key properties of 4-ethenyl-2,5-dimethylhexa-1,5-dien-3-one?
4-ethenyl-2,5-dimethylhexa-1,5-dien-3-one has a molecular weight of 150.22 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-2,5-dimethylhexa-1,5-dien-3-one is sourced from PubChem (CID 102321615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).