[[(E)-prop-1-enyl]-(propoxycarbonyloxymethoxy)phosphoryl]oxymethyl propyl carbonate

C13H23O9P — CID 90905920

IUPAC[[(E)-prop-1-enyl]-(propoxycarbonyloxymethoxy)phosphoryl]oxymethyl propyl carbonate
SMILESC/C=C/P(=O)(OCOC(=O)OCCC)OCOC(=O)OCCC
InChIInChI=1S/C13H23O9P/c1-4-7-17-12(14)19-10-21-23(16,9-6-3)22-11-20-13(15)18-8-5-2/h6,9H,4-5,7-8,10-11H2,1-3H3/b9-6+
InChIKeyJADAPANLQVZSRZ-RMKNXTFCSA-N
MW354.29 g/mol
LogP3.79
Rot. Bonds11

About [[(E)-prop-1-enyl]-(propoxycarbonyloxymethoxy)phosphoryl]oxymethyl propyl carbonate

[[(E)-prop-1-enyl]-(propoxycarbonyloxymethoxy)phosphoryl]oxymethyl propyl carbonate (PubChem CID 90905920) has the molecular formula C13H23O9P and a molecular weight of 354.29 g/mol. Its IUPAC name is [[(E)-prop-1-enyl]-(propoxycarbonyloxymethoxy)phosphoryl]oxymethyl propyl carbonate.

Molecular Properties

Compound Name[[(E)-prop-1-enyl]-(propoxycarbonyloxymethoxy)phosphoryl]oxymethyl propyl carbonate
PubChem CID90905920
Molecular FormulaC13H23O9P
Molecular Weight354.29 g/mol
Exact Mass354.11
IUPAC Name[[(E)-prop-1-enyl]-(propoxycarbonyloxymethoxy)phosphoryl]oxymethyl propyl carbonate
SMILESC/C=C/P(=O)(OCOC(=O)OCCC)OCOC(=O)OCCC
InChIInChI=1S/C13H23O9P/c1-4-7-17-12(14)19-10-21-23(16,9-6-3)22-11-20-13(15)18-8-5-2/h6,9H,4-5,7-8,10-11H2,1-3H3/b9-6+
InChIKeyJADAPANLQVZSRZ-RMKNXTFCSA-N
XLogP3.79
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl phosphonooxymethyl carbonate
CID 175887543
chloromethyl propyl carbonate
CID 22595330
propoxycarbonyl but-2-eneperoxoate
CID 174379479
1-[2-fluoroethenyl(propoxy)phosphoryl]oxypropane
CID 91477346
1-methoxypropane;methyl propyl carbonate
CID 159112216
cyclohexa-2,5-diene-1,4-dione;dipropyl carbonate
CID 174383205
propyl dihydrogen phosphate;urea
CID 88818408
dipropyl carbonate;dodecan-1-ol
CID 174718706
(3-oxo-3-propoxypropyl)phosphonic acid
CID 87358986
[acetyloxymethoxy(ethenyl)phosphoryl]oxymethyl acetate
CID 90882270
2-carboxyoxyethyl hydrogen carbonate;dimethyl carbonate;dipropyl carbonate
CID 87109601
prop-1-enyl propyl hydrogen phosphate
CID 87732909

Frequently Asked Questions

What is the IUPAC name of [[(E)-prop-1-enyl]-(propoxycarbonyloxymethoxy)phosphoryl]oxymethyl propyl carbonate?
The IUPAC name of [[(E)-prop-1-enyl]-(propoxycarbonyloxymethoxy)phosphoryl]oxymethyl propyl carbonate (CID 90905920) is [[(E)-prop-1-enyl]-(propoxycarbonyloxymethoxy)phosphoryl]oxymethyl propyl carbonate.
What is the SMILES notation for [[(E)-prop-1-enyl]-(propoxycarbonyloxymethoxy)phosphoryl]oxymethyl propyl carbonate?
The canonical SMILES for [[(E)-prop-1-enyl]-(propoxycarbonyloxymethoxy)phosphoryl]oxymethyl propyl carbonate is C/C=C/P(=O)(OCOC(=O)OCCC)OCOC(=O)OCCC.
What is the InChIKey of [[(E)-prop-1-enyl]-(propoxycarbonyloxymethoxy)phosphoryl]oxymethyl propyl carbonate?
The InChIKey is JADAPANLQVZSRZ-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H23O9P/c1-4-7-17-12(14)19-10-21-23(16,9-6-3)22-11-20-13(15)18-8-5-2/h6,9H,4-5,7-8,10-11H2,1-3H3/b9-6+.
What are the key properties of [[(E)-prop-1-enyl]-(propoxycarbonyloxymethoxy)phosphoryl]oxymethyl propyl carbonate?
[[(E)-prop-1-enyl]-(propoxycarbonyloxymethoxy)phosphoryl]oxymethyl propyl carbonate has a molecular weight of 354.29 g/mol, XLogP of 3.79, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[(E)-prop-1-enyl]-(propoxycarbonyloxymethoxy)phosphoryl]oxymethyl propyl carbonate is sourced from PubChem (CID 90905920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).