2,3-dimethylbut-3-en-2-yl dihydrogen phosphate

C6H13O4P — CID 21387478

IUPAC2,3-dimethylbut-3-en-2-yl dihydrogen phosphate
SMILESC=C(C)C(C)(C)OP(=O)(O)O
InChIInChI=1S/C6H13O4P/c1-5(2)6(3,4)10-11(7,8)9/h1H2,2-4H3,(H2,7,8,9)
InChIKeyKFHOLDOUCOEPME-UHFFFAOYSA-N
MW180.14 g/mol
LogP1.45
Rot. Bonds3

About 2,3-dimethylbut-3-en-2-yl dihydrogen phosphate

2,3-dimethylbut-3-en-2-yl dihydrogen phosphate (PubChem CID 21387478) has the molecular formula C6H13O4P and a molecular weight of 180.14 g/mol. Its IUPAC name is 2,3-dimethylbut-3-en-2-yl dihydrogen phosphate.

Molecular Properties

Compound Name2,3-dimethylbut-3-en-2-yl dihydrogen phosphate
PubChem CID21387478
Molecular FormulaC6H13O4P
Molecular Weight180.14 g/mol
Exact Mass180.06
IUPAC Name2,3-dimethylbut-3-en-2-yl dihydrogen phosphate
SMILESC=C(C)C(C)(C)OP(=O)(O)O
InChIInChI=1S/C6H13O4P/c1-5(2)6(3,4)10-11(7,8)9/h1H2,2-4H3,(H2,7,8,9)
InChIKeyKFHOLDOUCOEPME-UHFFFAOYSA-N
XLogP1.45
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.14
LogP ≤ 51.45
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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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylbut-3-en-2-yl dihydrogen phosphate?
The IUPAC name of 2,3-dimethylbut-3-en-2-yl dihydrogen phosphate (CID 21387478) is 2,3-dimethylbut-3-en-2-yl dihydrogen phosphate.
What is the SMILES notation for 2,3-dimethylbut-3-en-2-yl dihydrogen phosphate?
The canonical SMILES for 2,3-dimethylbut-3-en-2-yl dihydrogen phosphate is C=C(C)C(C)(C)OP(=O)(O)O.
What is the InChIKey of 2,3-dimethylbut-3-en-2-yl dihydrogen phosphate?
The InChIKey is KFHOLDOUCOEPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13O4P/c1-5(2)6(3,4)10-11(7,8)9/h1H2,2-4H3,(H2,7,8,9).
What are the key properties of 2,3-dimethylbut-3-en-2-yl dihydrogen phosphate?
2,3-dimethylbut-3-en-2-yl dihydrogen phosphate has a molecular weight of 180.14 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbut-3-en-2-yl dihydrogen phosphate is sourced from PubChem (CID 21387478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).