ethane;[hydroxy(phosphonooxy)phosphoryl] propan-2-yl hydrogen phosphate;methane;phosphono propan-2-yl hydrogen phosphate;propan-2-yl dihydrogen phosphate

C13H44O21P6 — CID 161098585

IUPACethane;[hydroxy(phosphonooxy)phosphoryl] propan-2-yl hydrogen phosphate;methane;phosphono propan-2-yl hydrogen phosphate;propan-2-yl dihydrogen phosphate
SMILESC.C.CC.CC(C)OP(=O)(O)O.CC(C)OP(=O)(O)OP(=O)(O)O.CC(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C3H11O10P3.C3H10O7P2.C3H9O4P.C2H6.2CH4/c1-3(2)11-15(7,8)13-16(9,10)12-14(4,5)6;1-3(2)9-12(7,8)10-11(4,5)6;1-3(2)7-8(4,5)6;1-2;;/h3H,1-2H3,(H,7,8)(H,9,10)(H2,4,5,6);3H,1-2H3,(H,7,8)(H2,4,5,6);3H,1-2H3,(H2,4,5,6);1-2H3;2*1H4
InChIKeyUICXCRJFXHRQEM-UHFFFAOYSA-N
MW722.32 g/mol
LogP4.16
Rot. Bonds12

About ethane;[hydroxy(phosphonooxy)phosphoryl] propan-2-yl hydrogen phosphate;methane;phosphono propan-2-yl hydrogen phosphate;propan-2-yl dihydrogen phosphate

ethane;[hydroxy(phosphonooxy)phosphoryl] propan-2-yl hydrogen phosphate;methane;phosphono propan-2-yl hydrogen phosphate;propan-2-yl dihydrogen phosphate (PubChem CID 161098585) has the molecular formula C13H44O21P6 and a molecular weight of 722.32 g/mol. Its IUPAC name is ethane;[hydroxy(phosphonooxy)phosphoryl] propan-2-yl hydrogen phosphate;methane;phosphono propan-2-yl hydrogen phosphate;propan-2-yl dihydrogen phosphate.

Molecular Properties

Compound Nameethane;[hydroxy(phosphonooxy)phosphoryl] propan-2-yl hydrogen phosphate;methane;phosphono propan-2-yl hydrogen phosphate;propan-2-yl dihydrogen phosphate
PubChem CID161098585
Molecular FormulaC13H44O21P6
Molecular Weight722.32 g/mol
Exact Mass722.08
IUPAC Nameethane;[hydroxy(phosphonooxy)phosphoryl] propan-2-yl hydrogen phosphate;methane;phosphono propan-2-yl hydrogen phosphate;propan-2-yl dihydrogen phosphate
SMILESC.C.CC.CC(C)OP(=O)(O)O.CC(C)OP(=O)(O)OP(=O)(O)O.CC(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C3H11O10P3.C3H10O7P2.C3H9O4P.C2H6.2CH4/c1-3(2)11-15(7,8)13-16(9,10)12-14(4,5)6;1-3(2)9-12(7,8)10-11(4,5)6;1-3(2)7-8(4,5)6;1-2;;/h3H,1-2H3,(H,7,8)(H,9,10)(H2,4,5,6);3H,1-2H3,(H,7,8)(H2,4,5,6);3H,1-2H3,(H2,4,5,6);1-2H3;2*1H4
InChIKeyUICXCRJFXHRQEM-UHFFFAOYSA-N
XLogP4.16
TPSA339.87 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500722.32
LogP ≤ 54.16
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;[hydroxy(phosphonooxy)phosphoryl] propan-2-yl hydrogen phosphate;methane;phosphono propan-2-yl hydrogen phosphate;propan-2-yl dihydrogen phosphate?
The IUPAC name of ethane;[hydroxy(phosphonooxy)phosphoryl] propan-2-yl hydrogen phosphate;methane;phosphono propan-2-yl hydrogen phosphate;propan-2-yl dihydrogen phosphate (CID 161098585) is ethane;[hydroxy(phosphonooxy)phosphoryl] propan-2-yl hydrogen phosphate;methane;phosphono propan-2-yl hydrogen phosphate;propan-2-yl dihydrogen phosphate.
What is the SMILES notation for ethane;[hydroxy(phosphonooxy)phosphoryl] propan-2-yl hydrogen phosphate;methane;phosphono propan-2-yl hydrogen phosphate;propan-2-yl dihydrogen phosphate?
The canonical SMILES for ethane;[hydroxy(phosphonooxy)phosphoryl] propan-2-yl hydrogen phosphate;methane;phosphono propan-2-yl hydrogen phosphate;propan-2-yl dihydrogen phosphate is C.C.CC.CC(C)OP(=O)(O)O.CC(C)OP(=O)(O)OP(=O)(O)O.CC(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of ethane;[hydroxy(phosphonooxy)phosphoryl] propan-2-yl hydrogen phosphate;methane;phosphono propan-2-yl hydrogen phosphate;propan-2-yl dihydrogen phosphate?
The InChIKey is UICXCRJFXHRQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H11O10P3.C3H10O7P2.C3H9O4P.C2H6.2CH4/c1-3(2)11-15(7,8)13-16(9,10)12-14(4,5)6;1-3(2)9-12(7,8)10-11(4,5)6;1-3(2)7-8(4,5)6;1-2;;/h3H,1-2H3,(H,7,8)(H,9,10)(H2,4,5,6);3H,1-2H3,(H,7,8)(H2,4,5,6);3H,1-2H3,(H2,4,5,6);1-2H3;2*1H4.
What are the key properties of ethane;[hydroxy(phosphonooxy)phosphoryl] propan-2-yl hydrogen phosphate;methane;phosphono propan-2-yl hydrogen phosphate;propan-2-yl dihydrogen phosphate?
ethane;[hydroxy(phosphonooxy)phosphoryl] propan-2-yl hydrogen phosphate;methane;phosphono propan-2-yl hydrogen phosphate;propan-2-yl dihydrogen phosphate has a molecular weight of 722.32 g/mol, XLogP of 4.16, 12 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[hydroxy(phosphonooxy)phosphoryl] propan-2-yl hydrogen phosphate;methane;phosphono propan-2-yl hydrogen phosphate;propan-2-yl dihydrogen phosphate is sourced from PubChem (CID 161098585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).