3-methylpent-4-enyl phosphono hydrogen phosphate

C6H14O7P2 — CID 101387104

IUPAC3-methylpent-4-enyl phosphono hydrogen phosphate
SMILESC=CC(C)CCOP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C6H14O7P2/c1-3-6(2)4-5-12-15(10,11)13-14(7,8)9/h3,6H,1,4-5H2,2H3,(H,10,11)(H2,7,8,9)
InChIKeyNKWUYJWTCHPBIO-UHFFFAOYSA-N
MW260.12 g/mol
LogP1.42
Rot. Bonds7

About 3-methylpent-4-enyl phosphono hydrogen phosphate

3-methylpent-4-enyl phosphono hydrogen phosphate (PubChem CID 101387104) has the molecular formula C6H14O7P2 and a molecular weight of 260.12 g/mol. Its IUPAC name is 3-methylpent-4-enyl phosphono hydrogen phosphate.

Molecular Properties

Compound Name3-methylpent-4-enyl phosphono hydrogen phosphate
PubChem CID101387104
Molecular FormulaC6H14O7P2
Molecular Weight260.12 g/mol
Exact Mass260.02
IUPAC Name3-methylpent-4-enyl phosphono hydrogen phosphate
SMILESC=CC(C)CCOP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C6H14O7P2/c1-3-6(2)4-5-12-15(10,11)13-14(7,8)9/h3,6H,1,4-5H2,2H3,(H,10,11)(H2,7,8,9)
InChIKeyNKWUYJWTCHPBIO-UHFFFAOYSA-N
XLogP1.42
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.12
LogP ≤ 51.42
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'}

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Related Compounds

[hydroxy(8-methylnonoxy)phosphoryl] phosphono hydrogen phosphate
CID 141159700
[(E)-3,8-dimethyldec-7-enyl] phosphono hydrogen phosphate
CID 5462166
butyl phosphono hydrogen phosphate
CID 22278195
[hydroxy(2-methoxyethoxy)phosphoryl] phosphono hydrogen phosphate
CID 151699028
2-[hydroxy(phosphonooxy)phosphoryl]oxyethyl-trimethylazanium
CID 13292816
2-chloroethyl phosphono hydrogen phosphate;phosphono dihydrogen phosphate
CID 118451812
3-methylpent-4-enyl formate
CID 54050128
[butoxy(hydroxy)phosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 139957070
[(E)-4-hydroxybut-2-enyl] [hydroxy-[hydroxy(2-methylbut-3-enoxy)phosphoryl]oxyphosphoryl] hydrogen phosphate
CID 50914615
6-hydroxyheptadecyl phosphono hydrogen phosphate
CID 57070151
sodium;hydride;6-oxohexyl phosphono hydrogen phosphate
CID 174569917
4-oxobutan-2-yl phosphono hydrogen phosphate
CID 141081747

Frequently Asked Questions

What is the IUPAC name of 3-methylpent-4-enyl phosphono hydrogen phosphate?
The IUPAC name of 3-methylpent-4-enyl phosphono hydrogen phosphate (CID 101387104) is 3-methylpent-4-enyl phosphono hydrogen phosphate.
What is the SMILES notation for 3-methylpent-4-enyl phosphono hydrogen phosphate?
The canonical SMILES for 3-methylpent-4-enyl phosphono hydrogen phosphate is C=CC(C)CCOP(=O)(O)OP(=O)(O)O.
What is the InChIKey of 3-methylpent-4-enyl phosphono hydrogen phosphate?
The InChIKey is NKWUYJWTCHPBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O7P2/c1-3-6(2)4-5-12-15(10,11)13-14(7,8)9/h3,6H,1,4-5H2,2H3,(H,10,11)(H2,7,8,9).
What are the key properties of 3-methylpent-4-enyl phosphono hydrogen phosphate?
3-methylpent-4-enyl phosphono hydrogen phosphate has a molecular weight of 260.12 g/mol, XLogP of 1.42, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpent-4-enyl phosphono hydrogen phosphate is sourced from PubChem (CID 101387104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).