methyl 3-methylbut-3-enyl hydrogen phosphate

C6H13O4P — CID 14759812

IUPACmethyl 3-methylbut-3-enyl hydrogen phosphate
SMILESC=C(C)CCOP(=O)(O)OC
InChIInChI=1S/C6H13O4P/c1-6(2)4-5-10-11(7,8)9-3/h1,4-5H2,2-3H3,(H,7,8)
InChIKeyHEKMDSDQEOUEGH-UHFFFAOYSA-N
MW180.14 g/mol
LogP1.72
Rot. Bonds5

About methyl 3-methylbut-3-enyl hydrogen phosphate

methyl 3-methylbut-3-enyl hydrogen phosphate (PubChem CID 14759812) has the molecular formula C6H13O4P and a molecular weight of 180.14 g/mol. Its IUPAC name is methyl 3-methylbut-3-enyl hydrogen phosphate.

Molecular Properties

Compound Namemethyl 3-methylbut-3-enyl hydrogen phosphate
PubChem CID14759812
Molecular FormulaC6H13O4P
Molecular Weight180.14 g/mol
Exact Mass180.06
IUPAC Namemethyl 3-methylbut-3-enyl hydrogen phosphate
SMILESC=C(C)CCOP(=O)(O)OC
InChIInChI=1S/C6H13O4P/c1-6(2)4-5-10-11(7,8)9-3/h1,4-5H2,2-3H3,(H,7,8)
InChIKeyHEKMDSDQEOUEGH-UHFFFAOYSA-N
XLogP1.72
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.14
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 methyl 3-methylbut-3-enyl hydrogen phosphate?
The IUPAC name of methyl 3-methylbut-3-enyl hydrogen phosphate (CID 14759812) is methyl 3-methylbut-3-enyl hydrogen phosphate.
What is the SMILES notation for methyl 3-methylbut-3-enyl hydrogen phosphate?
The canonical SMILES for methyl 3-methylbut-3-enyl hydrogen phosphate is C=C(C)CCOP(=O)(O)OC.
What is the InChIKey of methyl 3-methylbut-3-enyl hydrogen phosphate?
The InChIKey is HEKMDSDQEOUEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13O4P/c1-6(2)4-5-10-11(7,8)9-3/h1,4-5H2,2-3H3,(H,7,8).
What are the key properties of methyl 3-methylbut-3-enyl hydrogen phosphate?
methyl 3-methylbut-3-enyl hydrogen phosphate has a molecular weight of 180.14 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methylbut-3-enyl hydrogen phosphate is sourced from PubChem (CID 14759812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).