(E)-6-hydroxy-2,2,6-trimethylhept-4-en-3-one

C10H18O2 — CID 14026095

IUPAC(E)-6-hydroxy-2,2,6-trimethylhept-4-en-3-one
SMILESCC(C)(O)/C=C/C(=O)C(C)(C)C
InChIInChI=1S/C10H18O2/c1-9(2,3)8(11)6-7-10(4,5)12/h6-7,12H,1-5H3/b7-6+
InChIKeyHGNUQZVNPQHOED-VOTSOKGWSA-N
MW170.25 g/mol
LogP1.93
Rot. Bonds2

About (E)-6-hydroxy-2,2,6-trimethylhept-4-en-3-one

(E)-6-hydroxy-2,2,6-trimethylhept-4-en-3-one (PubChem CID 14026095) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is (E)-6-hydroxy-2,2,6-trimethylhept-4-en-3-one.

Molecular Properties

Compound Name(E)-6-hydroxy-2,2,6-trimethylhept-4-en-3-one
PubChem CID14026095
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name(E)-6-hydroxy-2,2,6-trimethylhept-4-en-3-one
SMILESCC(C)(O)/C=C/C(=O)C(C)(C)C
InChIInChI=1S/C10H18O2/c1-9(2,3)8(11)6-7-10(4,5)12/h6-7,12H,1-5H3/b7-6+
InChIKeyHGNUQZVNPQHOED-VOTSOKGWSA-N
XLogP1.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-6-hydroxy-2,2,6-trimethylhept-4-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-6-hydroxy-2,2,6-trimethylhept-4-en-3-one?
The IUPAC name of (E)-6-hydroxy-2,2,6-trimethylhept-4-en-3-one (CID 14026095) is (E)-6-hydroxy-2,2,6-trimethylhept-4-en-3-one.
What is the SMILES notation for (E)-6-hydroxy-2,2,6-trimethylhept-4-en-3-one?
The canonical SMILES for (E)-6-hydroxy-2,2,6-trimethylhept-4-en-3-one is CC(C)(O)/C=C/C(=O)C(C)(C)C.
What is the InChIKey of (E)-6-hydroxy-2,2,6-trimethylhept-4-en-3-one?
The InChIKey is HGNUQZVNPQHOED-VOTSOKGWSA-N. The full InChI is InChI=1S/C10H18O2/c1-9(2,3)8(11)6-7-10(4,5)12/h6-7,12H,1-5H3/b7-6+.
What are the key properties of (E)-6-hydroxy-2,2,6-trimethylhept-4-en-3-one?
(E)-6-hydroxy-2,2,6-trimethylhept-4-en-3-one has a molecular weight of 170.25 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-hydroxy-2,2,6-trimethylhept-4-en-3-one is sourced from PubChem (CID 14026095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).