(2-tert-butyl-3,3-dimethylbutyl) dihydrogen phosphate

C10H23O4P — CID 58431242

IUPAC(2-tert-butyl-3,3-dimethylbutyl) dihydrogen phosphate
SMILESCC(C)(C)C(COP(=O)(O)O)C(C)(C)C
InChIInChI=1S/C10H23O4P/c1-9(2,3)8(10(4,5)6)7-14-15(11,12)13/h8H,7H2,1-6H3,(H2,11,12,13)
InChIKeyBNGUKBYTVZTMIU-UHFFFAOYSA-N
MW238.26 g/mol
LogP2.80
Rot. Bonds3

About (2-tert-butyl-3,3-dimethylbutyl) dihydrogen phosphate

(2-tert-butyl-3,3-dimethylbutyl) dihydrogen phosphate (PubChem CID 58431242) has the molecular formula C10H23O4P and a molecular weight of 238.26 g/mol. Its IUPAC name is (2-tert-butyl-3,3-dimethylbutyl) dihydrogen phosphate.

Molecular Properties

Compound Name(2-tert-butyl-3,3-dimethylbutyl) dihydrogen phosphate
PubChem CID58431242
Molecular FormulaC10H23O4P
Molecular Weight238.26 g/mol
Exact Mass238.13
IUPAC Name(2-tert-butyl-3,3-dimethylbutyl) dihydrogen phosphate
SMILESCC(C)(C)C(COP(=O)(O)O)C(C)(C)C
InChIInChI=1S/C10H23O4P/c1-9(2,3)8(10(4,5)6)7-14-15(11,12)13/h8H,7H2,1-6H3,(H2,11,12,13)
InChIKeyBNGUKBYTVZTMIU-UHFFFAOYSA-N
XLogP2.80
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3,3-dichloro-2-(1,1-dichloropropyl)pentyl] dihydrogen phosphate
CID 54199172
[(2R)-2-aminopropyl] dihydrogen phosphate
CID 91096185
[(2S)-2-aminopropyl] dihydrogen phosphate
CID 87075669
[2-chloro-3-[(2-methylpropan-2-yl)oxy]propyl] dihydrogen phosphate;hydrochloride
CID 172825770
(1,3-dihydroxy-2-methyl-4-phosphonooxybutan-2-yl) dihydrogen phosphate
CID 146425126
[(2R,3S)-2,3-dihydroxy-4-methoxybutyl] dihydrogen phosphate
CID 54421134
[(2R)-2,3-dimethoxypropyl] dihydrogen phosphate
CID 118688296
2,2,2-trimethoxyethyl dihydrogen phosphate
CID 54493735
2,3,4-trifluorobutyl dihydrogen phosphate
CID 90465448
[(2R,3S)-2,3-dihydroxy-4-oxo(1,2,3,4,5-13C5)pentyl] dihydrogen phosphate
CID 10822726
[(2S,3R)-2,3-dihydroxy-4-oxo(1,2,3-13C3)pentyl] dihydrogen phosphate
CID 135481610
[(2R,3S)-2,3-dihydroxy-4-oxo(1,2,3-13C3)pentyl] dihydrogen phosphate
CID 10656380

Frequently Asked Questions

What is the IUPAC name of (2-tert-butyl-3,3-dimethylbutyl) dihydrogen phosphate?
The IUPAC name of (2-tert-butyl-3,3-dimethylbutyl) dihydrogen phosphate (CID 58431242) is (2-tert-butyl-3,3-dimethylbutyl) dihydrogen phosphate.
What is the SMILES notation for (2-tert-butyl-3,3-dimethylbutyl) dihydrogen phosphate?
The canonical SMILES for (2-tert-butyl-3,3-dimethylbutyl) dihydrogen phosphate is CC(C)(C)C(COP(=O)(O)O)C(C)(C)C.
What is the InChIKey of (2-tert-butyl-3,3-dimethylbutyl) dihydrogen phosphate?
The InChIKey is BNGUKBYTVZTMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23O4P/c1-9(2,3)8(10(4,5)6)7-14-15(11,12)13/h8H,7H2,1-6H3,(H2,11,12,13).
What are the key properties of (2-tert-butyl-3,3-dimethylbutyl) dihydrogen phosphate?
(2-tert-butyl-3,3-dimethylbutyl) dihydrogen phosphate has a molecular weight of 238.26 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butyl-3,3-dimethylbutyl) dihydrogen phosphate is sourced from PubChem (CID 58431242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).