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

C11H16O2 — CID 139796444

IUPAC3-ethenyl-3-hydroxy-5,5-dimethylhepta-1,6-dien-4-one
SMILESC=CC(C)(C)C(=O)C(O)(C=C)C=C
InChIInChI=1S/C11H16O2/c1-6-10(4,5)9(12)11(13,7-2)8-3/h6-8,13H,1-3H2,4-5H3
InChIKeyYHHINKDWJYQAGI-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.87
Rot. Bonds5

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

3-ethenyl-3-hydroxy-5,5-dimethylhepta-1,6-dien-4-one (PubChem CID 139796444) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 3-ethenyl-3-hydroxy-5,5-dimethylhepta-1,6-dien-4-one.

Molecular Properties

Compound Name3-ethenyl-3-hydroxy-5,5-dimethylhepta-1,6-dien-4-one
PubChem CID139796444
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name3-ethenyl-3-hydroxy-5,5-dimethylhepta-1,6-dien-4-one
SMILESC=CC(C)(C)C(=O)C(O)(C=C)C=C
InChIInChI=1S/C11H16O2/c1-6-10(4,5)9(12)11(13,7-2)8-3/h6-8,13H,1-3H2,4-5H3
InChIKeyYHHINKDWJYQAGI-UHFFFAOYSA-N
XLogP1.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-ethenyl-3-hydroxy-5,5-dimethylhepta-1,6-dien-4-one?
The IUPAC name of 3-ethenyl-3-hydroxy-5,5-dimethylhepta-1,6-dien-4-one (CID 139796444) is 3-ethenyl-3-hydroxy-5,5-dimethylhepta-1,6-dien-4-one.
What is the SMILES notation for 3-ethenyl-3-hydroxy-5,5-dimethylhepta-1,6-dien-4-one?
The canonical SMILES for 3-ethenyl-3-hydroxy-5,5-dimethylhepta-1,6-dien-4-one is C=CC(C)(C)C(=O)C(O)(C=C)C=C.
What is the InChIKey of 3-ethenyl-3-hydroxy-5,5-dimethylhepta-1,6-dien-4-one?
The InChIKey is YHHINKDWJYQAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-6-10(4,5)9(12)11(13,7-2)8-3/h6-8,13H,1-3H2,4-5H3.
What are the key properties of 3-ethenyl-3-hydroxy-5,5-dimethylhepta-1,6-dien-4-one?
3-ethenyl-3-hydroxy-5,5-dimethylhepta-1,6-dien-4-one has a molecular weight of 180.25 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-3-hydroxy-5,5-dimethylhepta-1,6-dien-4-one is sourced from PubChem (CID 139796444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).