2-methylbuta-1,3-diene;3-methylbut-2-enyl phosphono hydrogen phosphate

C10H20O7P2 — CID 118252616

IUPAC2-methylbuta-1,3-diene;3-methylbut-2-enyl phosphono hydrogen phosphate
SMILESC=CC(=C)C.CC(C)=CCOP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C5H12O7P2.C5H8/c1-5(2)3-4-11-14(9,10)12-13(6,7)8;1-4-5(2)3/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8);4H,1-2H2,3H3
InChIKeyOSMLEAAJYLRQIG-UHFFFAOYSA-N
MW314.21 g/mol
LogP2.93
Rot. Bonds6

About 2-methylbuta-1,3-diene;3-methylbut-2-enyl phosphono hydrogen phosphate

2-methylbuta-1,3-diene;3-methylbut-2-enyl phosphono hydrogen phosphate (PubChem CID 118252616) has the molecular formula C10H20O7P2 and a molecular weight of 314.21 g/mol. Its IUPAC name is 2-methylbuta-1,3-diene;3-methylbut-2-enyl phosphono hydrogen phosphate.

Molecular Properties

Compound Name2-methylbuta-1,3-diene;3-methylbut-2-enyl phosphono hydrogen phosphate
PubChem CID118252616
Molecular FormulaC10H20O7P2
Molecular Weight314.21 g/mol
Exact Mass314.07
IUPAC Name2-methylbuta-1,3-diene;3-methylbut-2-enyl phosphono hydrogen phosphate
SMILESC=CC(=C)C.CC(C)=CCOP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C5H12O7P2.C5H8/c1-5(2)3-4-11-14(9,10)12-13(6,7)8;1-4-5(2)3/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8);4H,1-2H2,3H3
InChIKeyOSMLEAAJYLRQIG-UHFFFAOYSA-N
XLogP2.93
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.21
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylbuta-1,3-diene;3-methylbut-2-enyl phosphono hydrogen phosphate?
The IUPAC name of 2-methylbuta-1,3-diene;3-methylbut-2-enyl phosphono hydrogen phosphate (CID 118252616) is 2-methylbuta-1,3-diene;3-methylbut-2-enyl phosphono hydrogen phosphate.
What is the SMILES notation for 2-methylbuta-1,3-diene;3-methylbut-2-enyl phosphono hydrogen phosphate?
The canonical SMILES for 2-methylbuta-1,3-diene;3-methylbut-2-enyl phosphono hydrogen phosphate is C=CC(=C)C.CC(C)=CCOP(=O)(O)OP(=O)(O)O.
What is the InChIKey of 2-methylbuta-1,3-diene;3-methylbut-2-enyl phosphono hydrogen phosphate?
The InChIKey is OSMLEAAJYLRQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O7P2.C5H8/c1-5(2)3-4-11-14(9,10)12-13(6,7)8;1-4-5(2)3/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8);4H,1-2H2,3H3.
What are the key properties of 2-methylbuta-1,3-diene;3-methylbut-2-enyl phosphono hydrogen phosphate?
2-methylbuta-1,3-diene;3-methylbut-2-enyl phosphono hydrogen phosphate has a molecular weight of 314.21 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbuta-1,3-diene;3-methylbut-2-enyl phosphono hydrogen phosphate is sourced from PubChem (CID 118252616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).