[4-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-2-methylbutan-2-yl] dihydrogen phosphate

C13H25O6P — CID 89426238

IUPAC[4-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-2-methylbutan-2-yl] dihydrogen phosphate
SMILESC=C(C)C(=O)C(C)(CC)OCCC(C)(C)OP(=O)(O)O
InChIInChI=1S/C13H25O6P/c1-7-13(6,11(14)10(2)3)18-9-8-12(4,5)19-20(15,16)17/h2,7-9H2,1,3-6H3,(H2,15,16,17)
InChIKeyHTZUDNUBCLEJAE-UHFFFAOYSA-N
MW308.31 g/mol
LogP2.59
Rot. Bonds9

About [4-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-2-methylbutan-2-yl] dihydrogen phosphate

[4-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-2-methylbutan-2-yl] dihydrogen phosphate (PubChem CID 89426238) has the molecular formula C13H25O6P and a molecular weight of 308.31 g/mol. Its IUPAC name is [4-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-2-methylbutan-2-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[4-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-2-methylbutan-2-yl] dihydrogen phosphate
PubChem CID89426238
Molecular FormulaC13H25O6P
Molecular Weight308.31 g/mol
Exact Mass308.14
IUPAC Name[4-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-2-methylbutan-2-yl] dihydrogen phosphate
SMILESC=C(C)C(=O)C(C)(CC)OCCC(C)(C)OP(=O)(O)O
InChIInChI=1S/C13H25O6P/c1-7-13(6,11(14)10(2)3)18-9-8-12(4,5)19-20(15,16)17/h2,7-9H2,1,3-6H3,(H2,15,16,17)
InChIKeyHTZUDNUBCLEJAE-UHFFFAOYSA-N
XLogP2.59
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-[3-(hydroxymethyl)-3-methylpentoxy]-2,4-dimethylhex-1-en-3-one
CID 89307508
[1-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-3-ethylpentan-3-yl] 2-methylprop-2-enoate
CID 139548622
(5,8-dihydroxy-2,11-dimethyl-11-phosphonooxydodecan-2-yl) dihydrogen phosphate
CID 59659544
[2-methyl-4-(3-methylpentan-3-yloxy)butan-2-yl] 2-methylprop-2-enoate
CID 123706360
4-ethoxy-2,4-dimethylpent-1-en-3-one
CID 116710261
[2-methyl-4-[4-(3-methyl-3-phosphonooxybutyl)sulfanylphenyl]sulfanylbutan-2-yl] dihydrogen phosphate
CID 10140300
[6-(10-hydroxy-5,5-dimethyldecoxy)-2-methylhexan-2-yl] dihydrogen phosphate
CID 23390820
[1-(2-methylprop-2-enoyloxy)-1-phosphonooxyhexyl] 2-methylprop-2-enoate
CID 88595404
[5-hydroxy-5-[4-(1-hydroxy-4-methyl-4-phosphonooxypentyl)phenyl]-2-methylpentan-2-yl] dihydrogen phosphate
CID 59659527
sodium;hydride;phosphono 2-methylprop-2-enoate
CID 174967425
2,5,5-trimethyl-7-[(2-methylpropan-2-yl)oxy]hept-1-en-3-one
CID 139387369
[4-[2,4-dimethyl-5-[methyl-bis(trimethylsilyloxy)silyl]pentan-2-yl]oxy-2-methylbutan-2-yl] 2-methylprop-2-enoate
CID 91034972

Frequently Asked Questions

What is the IUPAC name of [4-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-2-methylbutan-2-yl] dihydrogen phosphate?
The IUPAC name of [4-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-2-methylbutan-2-yl] dihydrogen phosphate (CID 89426238) is [4-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-2-methylbutan-2-yl] dihydrogen phosphate.
What is the SMILES notation for [4-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-2-methylbutan-2-yl] dihydrogen phosphate?
The canonical SMILES for [4-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-2-methylbutan-2-yl] dihydrogen phosphate is C=C(C)C(=O)C(C)(CC)OCCC(C)(C)OP(=O)(O)O.
What is the InChIKey of [4-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-2-methylbutan-2-yl] dihydrogen phosphate?
The InChIKey is HTZUDNUBCLEJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25O6P/c1-7-13(6,11(14)10(2)3)18-9-8-12(4,5)19-20(15,16)17/h2,7-9H2,1,3-6H3,(H2,15,16,17).
What are the key properties of [4-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-2-methylbutan-2-yl] dihydrogen phosphate?
[4-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-2-methylbutan-2-yl] dihydrogen phosphate has a molecular weight of 308.31 g/mol, XLogP of 2.59, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-2-methylbutan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 89426238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).