methane;methyl-oxo-(2,3,3,6-tetramethyl-5-oxohept-6-en-2-yl)oxyphosphanium

C13H26O3P+ — CID 160575374

IUPACmethane;methyl-oxo-(2,3,3,6-tetramethyl-5-oxohept-6-en-2-yl)oxyphosphanium
SMILESC.C=C(C)C(=O)CC(C)(C)C(C)(C)O[P+](C)=O
InChIInChI=1S/C12H22O3P.CH4/c1-9(2)10(13)8-11(3,4)12(5,6)15-16(7)14;/h1,8H2,2-7H3;1H4/q+1;
InChIKeyVBUPBSKIVKKUAC-UHFFFAOYSA-N
MW261.32 g/mol
LogP4.35
Rot. Bonds6

About methane;methyl-oxo-(2,3,3,6-tetramethyl-5-oxohept-6-en-2-yl)oxyphosphanium

methane;methyl-oxo-(2,3,3,6-tetramethyl-5-oxohept-6-en-2-yl)oxyphosphanium (PubChem CID 160575374) has the molecular formula C13H26O3P+ and a molecular weight of 261.32 g/mol. Its IUPAC name is methane;methyl-oxo-(2,3,3,6-tetramethyl-5-oxohept-6-en-2-yl)oxyphosphanium.

Molecular Properties

Compound Namemethane;methyl-oxo-(2,3,3,6-tetramethyl-5-oxohept-6-en-2-yl)oxyphosphanium
PubChem CID160575374
Molecular FormulaC13H26O3P+
Molecular Weight261.32 g/mol
Exact Mass261.16
IUPAC Namemethane;methyl-oxo-(2,3,3,6-tetramethyl-5-oxohept-6-en-2-yl)oxyphosphanium
SMILESC.C=C(C)C(=O)CC(C)(C)C(C)(C)O[P+](C)=O
InChIInChI=1S/C12H22O3P.CH4/c1-9(2)10(13)8-11(3,4)12(5,6)15-16(7)14;/h1,8H2,2-7H3;1H4/q+1;
InChIKeyVBUPBSKIVKKUAC-UHFFFAOYSA-N
XLogP4.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5,5,6,6-pentamethylhept-1-en-3-one
CID 130257344
6-hydroxy-2,5,5,6-tetramethylhept-1-en-3-one
CID 134235849
2,5,5-trimethyl-7-[(2-methylpropan-2-yl)oxy]hept-1-en-3-one
CID 139387369
methane;1-methoxy-3-methylbut-3-en-2-one
CID 159886470
methane;6-(2-methoxypropan-2-ylsilyl)-2-methylhex-1-en-3-one
CID 160733376
methyl-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-oxophosphanium
CID 59049083
2,6,6-trimethyl-3-methylidenehept-1-en-4-one
CID 169195899
6-(2-methoxypropan-2-ylsilyl)-2-methylhex-1-en-3-one
CID 123495832
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

Frequently Asked Questions

What is the IUPAC name of methane;methyl-oxo-(2,3,3,6-tetramethyl-5-oxohept-6-en-2-yl)oxyphosphanium?
The IUPAC name of methane;methyl-oxo-(2,3,3,6-tetramethyl-5-oxohept-6-en-2-yl)oxyphosphanium (CID 160575374) is methane;methyl-oxo-(2,3,3,6-tetramethyl-5-oxohept-6-en-2-yl)oxyphosphanium.
What is the SMILES notation for methane;methyl-oxo-(2,3,3,6-tetramethyl-5-oxohept-6-en-2-yl)oxyphosphanium?
The canonical SMILES for methane;methyl-oxo-(2,3,3,6-tetramethyl-5-oxohept-6-en-2-yl)oxyphosphanium is C.C=C(C)C(=O)CC(C)(C)C(C)(C)O[P+](C)=O.
What is the InChIKey of methane;methyl-oxo-(2,3,3,6-tetramethyl-5-oxohept-6-en-2-yl)oxyphosphanium?
The InChIKey is VBUPBSKIVKKUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3P.CH4/c1-9(2)10(13)8-11(3,4)12(5,6)15-16(7)14;/h1,8H2,2-7H3;1H4/q+1;.
What are the key properties of methane;methyl-oxo-(2,3,3,6-tetramethyl-5-oxohept-6-en-2-yl)oxyphosphanium?
methane;methyl-oxo-(2,3,3,6-tetramethyl-5-oxohept-6-en-2-yl)oxyphosphanium has a molecular weight of 261.32 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl-oxo-(2,3,3,6-tetramethyl-5-oxohept-6-en-2-yl)oxyphosphanium is sourced from PubChem (CID 160575374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).