[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl phosphono hydrogen phosphate

C10H20O7P2 — CID 24883449

IUPAC[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl phosphono hydrogen phosphate
SMILESCC(C)=CC1C(COP(=O)(O)OP(=O)(O)O)C1(C)C
InChIInChI=1S/C10H20O7P2/c1-7(2)5-8-9(10(8,3)4)6-16-19(14,15)17-18(11,12)13/h5,8-9H,6H2,1-4H3,(H,14,15)(H2,11,12,13)
InChIKeyAORLUAKWVIEOLL-UHFFFAOYSA-N
MW314.21 g/mol
LogP2.45
Rot. Bonds6

About [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl phosphono hydrogen phosphate

[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl phosphono hydrogen phosphate (PubChem CID 24883449) has the molecular formula C10H20O7P2 and a molecular weight of 314.21 g/mol. Its IUPAC name is [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl phosphono hydrogen phosphate.

Molecular Properties

Compound Name[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl phosphono hydrogen phosphate
PubChem CID24883449
Molecular FormulaC10H20O7P2
Molecular Weight314.21 g/mol
Exact Mass314.07
IUPAC Name[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl phosphono hydrogen phosphate
SMILESCC(C)=CC1C(COP(=O)(O)OP(=O)(O)O)C1(C)C
InChIInChI=1S/C10H20O7P2/c1-7(2)5-8-9(10(8,3)4)6-16-19(14,15)17-18(11,12)13/h5,8-9H,6H2,1-4H3,(H,14,15)(H2,11,12,13)
InChIKeyAORLUAKWVIEOLL-UHFFFAOYSA-N
XLogP2.45
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 ≤ 52.45
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

Presqualene Diphosphate
CID 5280592
Prephytoene diphosphate
CID 24883415
Presqualene pyrophosphate
CID 6449797
Presqualene diphosphate(3-)
CID 25244634
Presqualene monophosphate
CID 102330427
(R,R)-chrysanthemyl diphosphate(3-)
CID 25200730
(1R,2R,3R)-prephytoene diphosphate(3-)
CID 49791971
Presqualene monophosphate(2-)
CID 156022710
(R,R)-chrysanthemyl diphosphate
CID 24883448
[(3S)-3,7-dimethyloct-6-enyl] phosphono hydrogen phosphate
CID 137642186
6,7-Dihydrogeranyl pyrophosphate
CID 483412
Prelycopersene pyrophosphate
CID 5365949

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl phosphono hydrogen phosphate?
The IUPAC name of [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl phosphono hydrogen phosphate (CID 24883449) is [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl phosphono hydrogen phosphate.
What is the SMILES notation for [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl phosphono hydrogen phosphate?
The canonical SMILES for [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl phosphono hydrogen phosphate is CC(C)=CC1C(COP(=O)(O)OP(=O)(O)O)C1(C)C.
What is the InChIKey of [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl phosphono hydrogen phosphate?
The InChIKey is AORLUAKWVIEOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O7P2/c1-7(2)5-8-9(10(8,3)4)6-16-19(14,15)17-18(11,12)13/h5,8-9H,6H2,1-4H3,(H,14,15)(H2,11,12,13).
What are the key properties of [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl phosphono hydrogen phosphate?
[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl phosphono hydrogen phosphate has a molecular weight of 314.21 g/mol, XLogP of 2.45, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl phosphono hydrogen phosphate is sourced from PubChem (CID 24883449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).