4-hydroxy-3,3-dimethylhept-6-en-2-one

C9H16O2 — CID 86048378

IUPAC4-hydroxy-3,3-dimethylhept-6-en-2-one
SMILESC=CCC(O)C(C)(C)C(C)=O
InChIInChI=1S/C9H16O2/c1-5-6-8(11)9(3,4)7(2)10/h5,8,11H,1,6H2,2-4H3
InChIKeyDHMZLGQHLUIOKY-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.54
Rot. Bonds4

About 4-hydroxy-3,3-dimethylhept-6-en-2-one

4-hydroxy-3,3-dimethylhept-6-en-2-one (PubChem CID 86048378) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 4-hydroxy-3,3-dimethylhept-6-en-2-one.

Molecular Properties

Compound Name4-hydroxy-3,3-dimethylhept-6-en-2-one
PubChem CID86048378
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name4-hydroxy-3,3-dimethylhept-6-en-2-one
SMILESC=CCC(O)C(C)(C)C(C)=O
InChIInChI=1S/C9H16O2/c1-5-6-8(11)9(3,4)7(2)10/h5,8,11H,1,6H2,2-4H3
InChIKeyDHMZLGQHLUIOKY-UHFFFAOYSA-N
XLogP1.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.54
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 4-hydroxy-3,3-dimethylhept-6-en-2-one?
The IUPAC name of 4-hydroxy-3,3-dimethylhept-6-en-2-one (CID 86048378) is 4-hydroxy-3,3-dimethylhept-6-en-2-one.
What is the SMILES notation for 4-hydroxy-3,3-dimethylhept-6-en-2-one?
The canonical SMILES for 4-hydroxy-3,3-dimethylhept-6-en-2-one is C=CCC(O)C(C)(C)C(C)=O.
What is the InChIKey of 4-hydroxy-3,3-dimethylhept-6-en-2-one?
The InChIKey is DHMZLGQHLUIOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-5-6-8(11)9(3,4)7(2)10/h5,8,11H,1,6H2,2-4H3.
What are the key properties of 4-hydroxy-3,3-dimethylhept-6-en-2-one?
4-hydroxy-3,3-dimethylhept-6-en-2-one has a molecular weight of 156.22 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3,3-dimethylhept-6-en-2-one is sourced from PubChem (CID 86048378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).