6-hydroxy-2,5,5,6-tetramethylhept-1-en-3-one

C11H20O2 — CID 134235849

IUPAC6-hydroxy-2,5,5,6-tetramethylhept-1-en-3-one
SMILESC=C(C)C(=O)CC(C)(C)C(C)(C)O
InChIInChI=1S/C11H20O2/c1-8(2)9(12)7-10(3,4)11(5,6)13/h13H,1,7H2,2-6H3
InChIKeyZMWCIZNVOVDDBP-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.32
Rot. Bonds4

About 6-hydroxy-2,5,5,6-tetramethylhept-1-en-3-one

6-hydroxy-2,5,5,6-tetramethylhept-1-en-3-one (PubChem CID 134235849) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 6-hydroxy-2,5,5,6-tetramethylhept-1-en-3-one.

Molecular Properties

Compound Name6-hydroxy-2,5,5,6-tetramethylhept-1-en-3-one
PubChem CID134235849
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name6-hydroxy-2,5,5,6-tetramethylhept-1-en-3-one
SMILESC=C(C)C(=O)CC(C)(C)C(C)(C)O
InChIInChI=1S/C11H20O2/c1-8(2)9(12)7-10(3,4)11(5,6)13/h13H,1,7H2,2-6H3
InChIKeyZMWCIZNVOVDDBP-UHFFFAOYSA-N
XLogP2.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.32
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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Related Compounds

2,5,5,6,6-pentamethylhept-1-en-3-one
CID 130257344
methane;methyl-oxo-(2,3,3,6-tetramethyl-5-oxohept-6-en-2-yl)oxyphosphanium
CID 160575374
2,6,6-trimethyl-3-methylidenehept-1-en-4-one
CID 169195899
2,5,5-trimethyl-7-[(2-methylpropan-2-yl)oxy]hept-1-en-3-one
CID 139387369
6,6,6-trifluoro-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-2-methyl-5-(trifluoromethyl)hex-1-en-3-one
CID 154475501
6,6-difluoro-2-methylhept-1-en-3-one
CID 123315097
2,5-dimethylhexa-1,5-dien-3-one
CID 20789946
2,8,8-trimethyldec-1-ene-3,7-dione
CID 89037444
4-hydroxy-4-[1-[1-(4-hydroxy-2,7-dimethyl-3,6-dioxoocta-1,7-dien-4-yl)oxyethoxy]ethoxy]-2,7-dimethylocta-1,7-diene-3,6-dione
CID 140507495
4,4,5,5-tetramethyloctane-2,7-dione
CID 28679
2,2,2-trihydroxyethyl 2-methylprop-2-enoate
CID 87642108
1,1-dihydroxypropyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium
CID 142903075

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2,5,5,6-tetramethylhept-1-en-3-one?
The IUPAC name of 6-hydroxy-2,5,5,6-tetramethylhept-1-en-3-one (CID 134235849) is 6-hydroxy-2,5,5,6-tetramethylhept-1-en-3-one.
What is the SMILES notation for 6-hydroxy-2,5,5,6-tetramethylhept-1-en-3-one?
The canonical SMILES for 6-hydroxy-2,5,5,6-tetramethylhept-1-en-3-one is C=C(C)C(=O)CC(C)(C)C(C)(C)O.
What is the InChIKey of 6-hydroxy-2,5,5,6-tetramethylhept-1-en-3-one?
The InChIKey is ZMWCIZNVOVDDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-8(2)9(12)7-10(3,4)11(5,6)13/h13H,1,7H2,2-6H3.
What are the key properties of 6-hydroxy-2,5,5,6-tetramethylhept-1-en-3-one?
6-hydroxy-2,5,5,6-tetramethylhept-1-en-3-one has a molecular weight of 184.28 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2,5,5,6-tetramethylhept-1-en-3-one is sourced from PubChem (CID 134235849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).