methane;2,2,5,5-tetramethylhexan-3-one;(E)-2,2,5,5-tetramethylhex-3-en-3-ol

C21H44O2 — CID 158142695

IUPACmethane;2,2,5,5-tetramethylhexan-3-one;(E)-2,2,5,5-tetramethylhex-3-en-3-ol
SMILESC.CC(C)(C)/C=C(/O)C(C)(C)C.CC(C)(C)CC(=O)C(C)(C)C
InChIInChI=1S/2C10H20O.CH4/c2*1-9(2,3)7-8(11)10(4,5)6;/h7H2,1-6H3;7,11H,1-6H3;1H4/b;8-7+;
InChIKeyFUDDRXOZLMZEGW-BVUSFOFSSA-N
MW328.58 g/mol
LogP7.19
Rot. Bonds1

About methane;2,2,5,5-tetramethylhexan-3-one;(E)-2,2,5,5-tetramethylhex-3-en-3-ol

methane;2,2,5,5-tetramethylhexan-3-one;(E)-2,2,5,5-tetramethylhex-3-en-3-ol (PubChem CID 158142695) has the molecular formula C21H44O2 and a molecular weight of 328.58 g/mol. Its IUPAC name is methane;2,2,5,5-tetramethylhexan-3-one;(E)-2,2,5,5-tetramethylhex-3-en-3-ol.

Molecular Properties

Compound Namemethane;2,2,5,5-tetramethylhexan-3-one;(E)-2,2,5,5-tetramethylhex-3-en-3-ol
PubChem CID158142695
Molecular FormulaC21H44O2
Molecular Weight328.58 g/mol
Exact Mass328.33
IUPAC Namemethane;2,2,5,5-tetramethylhexan-3-one;(E)-2,2,5,5-tetramethylhex-3-en-3-ol
SMILESC.CC(C)(C)/C=C(/O)C(C)(C)C.CC(C)(C)CC(=O)C(C)(C)C
InChIInChI=1S/2C10H20O.CH4/c2*1-9(2,3)7-8(11)10(4,5)6;/h7H2,1-6H3;7,11H,1-6H3;1H4/b;8-7+;
InChIKeyFUDDRXOZLMZEGW-BVUSFOFSSA-N
XLogP7.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.58
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

methane;2,2,5,5-tetramethylhexan-3-one;2,2,7,7-tetramethyloctane-3,6-dione;2,2,4,4-tetramethylpentan-3-one
CID 160545510
dimethylazanide;tris(2,2,5,5-tetramethylhex-3-en-3-ol);titanium
CID 173349363
(2R)-2-hydroxy-2,5,5-trimethyl-4-oxohexanoic acid
CID 97161827
azanide;bis(2-methylpropane);2,2,5,5-tetramethylhexan-3-one;2,2,5,5-tetramethylhexan-3-ylideneazanide;bis(yttrium)
CID 158320075
2,2-dimethoxy-5,5-dimethyl-3-oxohexanal
CID 88526122
(E)-2,2,4,6,6-pentamethylhept-3-ene
CID 5365103
3,3-dimethylbutanoic acid;yttrium
CID 59798482
bis(3,3-dimethylbutanoic acid);hydrochloride
CID 172719072
(E)-2-fluoro-4,4-dimethylpent-2-enoic acid
CID 19373367
2-methoxy-2,5,5-trimethylhexan-3-one
CID 159398814
CID 174276018
CID 174276018
2-(2,2-dimethylpropylidene)propanedioic acid
CID 58916017

Frequently Asked Questions

What is the IUPAC name of methane;2,2,5,5-tetramethylhexan-3-one;(E)-2,2,5,5-tetramethylhex-3-en-3-ol?
The IUPAC name of methane;2,2,5,5-tetramethylhexan-3-one;(E)-2,2,5,5-tetramethylhex-3-en-3-ol (CID 158142695) is methane;2,2,5,5-tetramethylhexan-3-one;(E)-2,2,5,5-tetramethylhex-3-en-3-ol.
What is the SMILES notation for methane;2,2,5,5-tetramethylhexan-3-one;(E)-2,2,5,5-tetramethylhex-3-en-3-ol?
The canonical SMILES for methane;2,2,5,5-tetramethylhexan-3-one;(E)-2,2,5,5-tetramethylhex-3-en-3-ol is C.CC(C)(C)/C=C(/O)C(C)(C)C.CC(C)(C)CC(=O)C(C)(C)C.
What is the InChIKey of methane;2,2,5,5-tetramethylhexan-3-one;(E)-2,2,5,5-tetramethylhex-3-en-3-ol?
The InChIKey is FUDDRXOZLMZEGW-BVUSFOFSSA-N. The full InChI is InChI=1S/2C10H20O.CH4/c2*1-9(2,3)7-8(11)10(4,5)6;/h7H2,1-6H3;7,11H,1-6H3;1H4/b;8-7+;.
What are the key properties of methane;2,2,5,5-tetramethylhexan-3-one;(E)-2,2,5,5-tetramethylhex-3-en-3-ol?
methane;2,2,5,5-tetramethylhexan-3-one;(E)-2,2,5,5-tetramethylhex-3-en-3-ol has a molecular weight of 328.58 g/mol, XLogP of 7.19, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2,2,5,5-tetramethylhexan-3-one;(E)-2,2,5,5-tetramethylhex-3-en-3-ol is sourced from PubChem (CID 158142695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).