bis(propan-2-yloxycarbonyloxy)methyl-but-2-enyl-oxophosphanium

C13H22O7P+ — CID 173060596

IUPACbis(propan-2-yloxycarbonyloxy)methyl-but-2-enyl-oxophosphanium
SMILESCC=CC[P+](=O)C(OC(=O)OC(C)C)OC(=O)OC(C)C
InChIInChI=1S/C13H22O7P/c1-6-7-8-21(16)13(19-11(14)17-9(2)3)20-12(15)18-10(4)5/h6-7,9-10,13H,8H2,1-5H3/q+1
InChIKeyROAOIADKCNRQHQ-UHFFFAOYSA-N
MW321.29 g/mol
LogP3.80
Rot. Bonds7

About bis(propan-2-yloxycarbonyloxy)methyl-but-2-enyl-oxophosphanium

bis(propan-2-yloxycarbonyloxy)methyl-but-2-enyl-oxophosphanium (PubChem CID 173060596) has the molecular formula C13H22O7P+ and a molecular weight of 321.29 g/mol. Its IUPAC name is bis(propan-2-yloxycarbonyloxy)methyl-but-2-enyl-oxophosphanium.

Molecular Properties

Compound Namebis(propan-2-yloxycarbonyloxy)methyl-but-2-enyl-oxophosphanium
PubChem CID173060596
Molecular FormulaC13H22O7P+
Molecular Weight321.29 g/mol
Exact Mass321.11
IUPAC Namebis(propan-2-yloxycarbonyloxy)methyl-but-2-enyl-oxophosphanium
SMILESCC=CC[P+](=O)C(OC(=O)OC(C)C)OC(=O)OC(C)C
InChIInChI=1S/C13H22O7P/c1-6-7-8-21(16)13(19-11(14)17-9(2)3)20-12(15)18-10(4)5/h6-7,9-10,13H,8H2,1-5H3/q+1
InChIKeyROAOIADKCNRQHQ-UHFFFAOYSA-N
XLogP3.80
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(E,2S)-pent-3-en-2-yl] propan-2-yl carbonate
CID 100943003
dipropan-2-yl 2-[(E)-but-2-enyl]propanedioate
CID 103972693
3-methylbutan-2-yl propan-2-yl carbonate
CID 23388328
[(2S)-3-methylbutan-2-yl] propan-2-yl carbonate
CID 118177700
(E)-1-chloro-2-propan-2-yloxybut-2-ene
CID 130216574
(E)-but-2-enedioic acid;oxo-bis(propan-2-yloxycarbonyloxymethoxy)phosphanium
CID 162304663
1-(methylamino)propan-2-yl propan-2-yl carbonate
CID 79337104
propane;propan-2-yl acetate
CID 23325886
dipropan-2-yl (4S,5S)-2-[(Z)-but-2-enyl]-1,3,2-dioxaborolane-4,5-dicarboxylate
CID 11109281
(1-hydroxy-2-methylbut-3-enyl) propan-2-yl carbonate
CID 123199643
propan-2-yl 3-chloro-4-oxobutanoate
CID 133060589
dipropan-2-yl 4-hydroxyheptanedioate
CID 14639378

Frequently Asked Questions

What is the IUPAC name of bis(propan-2-yloxycarbonyloxy)methyl-but-2-enyl-oxophosphanium?
The IUPAC name of bis(propan-2-yloxycarbonyloxy)methyl-but-2-enyl-oxophosphanium (CID 173060596) is bis(propan-2-yloxycarbonyloxy)methyl-but-2-enyl-oxophosphanium.
What is the SMILES notation for bis(propan-2-yloxycarbonyloxy)methyl-but-2-enyl-oxophosphanium?
The canonical SMILES for bis(propan-2-yloxycarbonyloxy)methyl-but-2-enyl-oxophosphanium is CC=CC[P+](=O)C(OC(=O)OC(C)C)OC(=O)OC(C)C.
What is the InChIKey of bis(propan-2-yloxycarbonyloxy)methyl-but-2-enyl-oxophosphanium?
The InChIKey is ROAOIADKCNRQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O7P/c1-6-7-8-21(16)13(19-11(14)17-9(2)3)20-12(15)18-10(4)5/h6-7,9-10,13H,8H2,1-5H3/q+1.
What are the key properties of bis(propan-2-yloxycarbonyloxy)methyl-but-2-enyl-oxophosphanium?
bis(propan-2-yloxycarbonyloxy)methyl-but-2-enyl-oxophosphanium has a molecular weight of 321.29 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(propan-2-yloxycarbonyloxy)methyl-but-2-enyl-oxophosphanium is sourced from PubChem (CID 173060596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).