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

C9H16O2 — CID 10702067

IUPAC(E,6S)-6-hydroxy-2,2-dimethylhept-4-en-3-one
SMILESC[C@H](O)/C=C/C(=O)C(C)(C)C
InChIInChI=1S/C9H16O2/c1-7(10)5-6-8(11)9(2,3)4/h5-7,10H,1-4H3/b6-5+/t7-/m0/s1
InChIKeyGULQIVGOQWJOPW-XPPMVYLVSA-N
MW156.22 g/mol
LogP1.54
Rot. Bonds2

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

(E,6S)-6-hydroxy-2,2-dimethylhept-4-en-3-one (PubChem CID 10702067) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is (E,6S)-6-hydroxy-2,2-dimethylhept-4-en-3-one.

Molecular Properties

Compound Name(E,6S)-6-hydroxy-2,2-dimethylhept-4-en-3-one
PubChem CID10702067
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name(E,6S)-6-hydroxy-2,2-dimethylhept-4-en-3-one
SMILESC[C@H](O)/C=C/C(=O)C(C)(C)C
InChIInChI=1S/C9H16O2/c1-7(10)5-6-8(11)9(2,3)4/h5-7,10H,1-4H3/b6-5+/t7-/m0/s1
InChIKeyGULQIVGOQWJOPW-XPPMVYLVSA-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,6S)-6-hydroxy-2,2-dimethylhept-4-en-3-one?
The IUPAC name of (E,6S)-6-hydroxy-2,2-dimethylhept-4-en-3-one (CID 10702067) is (E,6S)-6-hydroxy-2,2-dimethylhept-4-en-3-one.
What is the SMILES notation for (E,6S)-6-hydroxy-2,2-dimethylhept-4-en-3-one?
The canonical SMILES for (E,6S)-6-hydroxy-2,2-dimethylhept-4-en-3-one is C[C@H](O)/C=C/C(=O)C(C)(C)C.
What is the InChIKey of (E,6S)-6-hydroxy-2,2-dimethylhept-4-en-3-one?
The InChIKey is GULQIVGOQWJOPW-XPPMVYLVSA-N. The full InChI is InChI=1S/C9H16O2/c1-7(10)5-6-8(11)9(2,3)4/h5-7,10H,1-4H3/b6-5+/t7-/m0/s1.
What are the key properties of (E,6S)-6-hydroxy-2,2-dimethylhept-4-en-3-one?
(E,6S)-6-hydroxy-2,2-dimethylhept-4-en-3-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,6S)-6-hydroxy-2,2-dimethylhept-4-en-3-one is sourced from PubChem (CID 10702067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).