3-butoxybutan-2-yl dihydrogen phosphate

C8H19O5P — CID 139431139

IUPAC3-butoxybutan-2-yl dihydrogen phosphate
SMILESCCCCOC(C)C(C)OP(=O)(O)O
InChIInChI=1S/C8H19O5P/c1-4-5-6-12-7(2)8(3)13-14(9,10)11/h7-8H,4-6H2,1-3H3,(H2,9,10,11)
InChIKeyVKJZDQOCVRNSQK-UHFFFAOYSA-N
MW226.21 g/mol
LogP1.69
Rot. Bonds7

About 3-butoxybutan-2-yl dihydrogen phosphate

3-butoxybutan-2-yl dihydrogen phosphate (PubChem CID 139431139) has the molecular formula C8H19O5P and a molecular weight of 226.21 g/mol. Its IUPAC name is 3-butoxybutan-2-yl dihydrogen phosphate.

Molecular Properties

Compound Name3-butoxybutan-2-yl dihydrogen phosphate
PubChem CID139431139
Molecular FormulaC8H19O5P
Molecular Weight226.21 g/mol
Exact Mass226.10
IUPAC Name3-butoxybutan-2-yl dihydrogen phosphate
SMILESCCCCOC(C)C(C)OP(=O)(O)O
InChIInChI=1S/C8H19O5P/c1-4-5-6-12-7(2)8(3)13-14(9,10)11/h7-8H,4-6H2,1-3H3,(H2,9,10,11)
InChIKeyVKJZDQOCVRNSQK-UHFFFAOYSA-N
XLogP1.69
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.21
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(3-butoxybutan-2-yloxy)butan-2-yloxy]butan-2-yl dihydrogen phosphate
CID 139834676
bis(3-butoxybutan-2-yl) hydrogen phosphate
CID 139431135
(3-heptan-2-yl-4-methylnonan-2-yl) dihydrogen phosphate
CID 175461912
1-hexadecylsulfanylethyl dihydrogen phosphate
CID 140560713
bis(1-hexoxyethyl) hydrogen phosphate
CID 87400533
(2R,3S)-3-butoxy-2-methylbutanoyl chloride
CID 57059107
azane;butyl dihydrogen phosphate
CID 173333807
1,1,3,3-tetrabutoxypropan-2-one
CID 546234
3,4-dibromobutan-2-yl dihydrogen phosphate
CID 21122934
3-(3-undecylsulfanyldecan-2-yloxy)propyl dihydrogen phosphate
CID 142941544
3-(3-decylsulfanyldecan-2-yloxy)propyl dihydrogen phosphate
CID 142941541
1,1-dihydroxypropan-2-yl dihydrogen phosphate
CID 175328416

Frequently Asked Questions

What is the IUPAC name of 3-butoxybutan-2-yl dihydrogen phosphate?
The IUPAC name of 3-butoxybutan-2-yl dihydrogen phosphate (CID 139431139) is 3-butoxybutan-2-yl dihydrogen phosphate.
What is the SMILES notation for 3-butoxybutan-2-yl dihydrogen phosphate?
The canonical SMILES for 3-butoxybutan-2-yl dihydrogen phosphate is CCCCOC(C)C(C)OP(=O)(O)O.
What is the InChIKey of 3-butoxybutan-2-yl dihydrogen phosphate?
The InChIKey is VKJZDQOCVRNSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19O5P/c1-4-5-6-12-7(2)8(3)13-14(9,10)11/h7-8H,4-6H2,1-3H3,(H2,9,10,11).
What are the key properties of 3-butoxybutan-2-yl dihydrogen phosphate?
3-butoxybutan-2-yl dihydrogen phosphate has a molecular weight of 226.21 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxybutan-2-yl dihydrogen phosphate is sourced from PubChem (CID 139431139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).