(E)-5-hydroxy-6,6-dimethylhept-2-en-4-one

C9H16O2 — CID 6375140

IUPAC(E)-5-hydroxy-6,6-dimethylhept-2-en-4-one
SMILESC/C=C/C(=O)C(O)C(C)(C)C
InChIInChI=1S/C9H16O2/c1-5-6-7(10)8(11)9(2,3)4/h5-6,8,11H,1-4H3/b6-5+
InChIKeyIZSKROAXYLYQKN-AATRIKPKSA-N
MW156.22 g/mol
LogP1.54
Rot. Bonds2

About (E)-5-hydroxy-6,6-dimethylhept-2-en-4-one

(E)-5-hydroxy-6,6-dimethylhept-2-en-4-one (PubChem CID 6375140) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is (E)-5-hydroxy-6,6-dimethylhept-2-en-4-one.

Molecular Properties

Compound Name(E)-5-hydroxy-6,6-dimethylhept-2-en-4-one
PubChem CID6375140
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name(E)-5-hydroxy-6,6-dimethylhept-2-en-4-one
SMILESC/C=C/C(=O)C(O)C(C)(C)C
InChIInChI=1S/C9H16O2/c1-5-6-7(10)8(11)9(2,3)4/h5-6,8,11H,1-4H3/b6-5+
InChIKeyIZSKROAXYLYQKN-AATRIKPKSA-N
XLogP1.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-5-hydroxy-6,6-dimethylhept-2-en-4-one?
The IUPAC name of (E)-5-hydroxy-6,6-dimethylhept-2-en-4-one (CID 6375140) is (E)-5-hydroxy-6,6-dimethylhept-2-en-4-one.
What is the SMILES notation for (E)-5-hydroxy-6,6-dimethylhept-2-en-4-one?
The canonical SMILES for (E)-5-hydroxy-6,6-dimethylhept-2-en-4-one is C/C=C/C(=O)C(O)C(C)(C)C.
What is the InChIKey of (E)-5-hydroxy-6,6-dimethylhept-2-en-4-one?
The InChIKey is IZSKROAXYLYQKN-AATRIKPKSA-N. The full InChI is InChI=1S/C9H16O2/c1-5-6-7(10)8(11)9(2,3)4/h5-6,8,11H,1-4H3/b6-5+.
What are the key properties of (E)-5-hydroxy-6,6-dimethylhept-2-en-4-one?
(E)-5-hydroxy-6,6-dimethylhept-2-en-4-one has a molecular weight of 156.22 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-hydroxy-6,6-dimethylhept-2-en-4-one is sourced from PubChem (CID 6375140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).