2,2-diethylbut-3-enyl dihydrogen phosphate

C8H17O4P — CID 141443174

IUPAC2,2-diethylbut-3-enyl dihydrogen phosphate
SMILESC=CC(CC)(CC)COP(=O)(O)O
InChIInChI=1S/C8H17O4P/c1-4-8(5-2,6-3)7-12-13(9,10)11/h4H,1,5-7H2,2-3H3,(H2,9,10,11)
InChIKeyZTMYZPVUKMTGLJ-UHFFFAOYSA-N
MW208.19 g/mol
LogP2.09
Rot. Bonds6

About 2,2-diethylbut-3-enyl dihydrogen phosphate

2,2-diethylbut-3-enyl dihydrogen phosphate (PubChem CID 141443174) has the molecular formula C8H17O4P and a molecular weight of 208.19 g/mol. Its IUPAC name is 2,2-diethylbut-3-enyl dihydrogen phosphate.

Molecular Properties

Compound Name2,2-diethylbut-3-enyl dihydrogen phosphate
PubChem CID141443174
Molecular FormulaC8H17O4P
Molecular Weight208.19 g/mol
Exact Mass208.09
IUPAC Name2,2-diethylbut-3-enyl dihydrogen phosphate
SMILESC=CC(CC)(CC)COP(=O)(O)O
InChIInChI=1S/C8H17O4P/c1-4-8(5-2,6-3)7-12-13(9,10)11/h4H,1,5-7H2,2-3H3,(H2,9,10,11)
InChIKeyZTMYZPVUKMTGLJ-UHFFFAOYSA-N
XLogP2.09
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.19
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-difluorobutyl dihydrogen phosphate
CID 151010291
[2-[[dihydroxy(methylidene)-λ5-phosphanyl]oxymethyl]-2-(prop-2-enoxymethyl)butyl] dihydrogen phosphate
CID 89278353
(2-hydroxy-2-methyl-3-oxopropyl) dihydrogen phosphate
CID 90769020
[2-amino-2-(hydroxymethyl)but-3-enyl] dihydrogen phosphate
CID 121321605
2,2-bis(hydroxymethyl)butyl dihydrogen phosphate
CID 18755950
3-(phosphonooxymethyl)pentan-3-yl 2-methylprop-2-enoate
CID 87476353
2-methylprop-2-enoic acid;[2-phosphonooxy-1,1-di(prop-2-enoyloxy)ethyl] prop-2-enoate
CID 23084523
2,2,2-trimethoxyethyl dihydrogen phosphate
CID 54493735
2,2,2-trichloroethyl dihydrogen phosphate
CID 5563
methane;prop-2-enyl dihydrogen phosphate
CID 87755414
2-ethenylbut-3-enyl dihydrogen phosphate
CID 90185562
6-(phosphonooxymethyl)undecan-6-yl prop-2-enoate
CID 151317239

Frequently Asked Questions

What is the IUPAC name of 2,2-diethylbut-3-enyl dihydrogen phosphate?
The IUPAC name of 2,2-diethylbut-3-enyl dihydrogen phosphate (CID 141443174) is 2,2-diethylbut-3-enyl dihydrogen phosphate.
What is the SMILES notation for 2,2-diethylbut-3-enyl dihydrogen phosphate?
The canonical SMILES for 2,2-diethylbut-3-enyl dihydrogen phosphate is C=CC(CC)(CC)COP(=O)(O)O.
What is the InChIKey of 2,2-diethylbut-3-enyl dihydrogen phosphate?
The InChIKey is ZTMYZPVUKMTGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17O4P/c1-4-8(5-2,6-3)7-12-13(9,10)11/h4H,1,5-7H2,2-3H3,(H2,9,10,11).
What are the key properties of 2,2-diethylbut-3-enyl dihydrogen phosphate?
2,2-diethylbut-3-enyl dihydrogen phosphate has a molecular weight of 208.19 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethylbut-3-enyl dihydrogen phosphate is sourced from PubChem (CID 141443174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).