(4,4-dimethyl-2-oxooxolan-3-yl) 2-[bis(2-methylprop-2-enoxy)phosphoryl]-2-diazoacetate

C16H23N2O7P — CID 74028656

IUPAC(4,4-dimethyl-2-oxooxolan-3-yl) 2-[bis(2-methylprop-2-enoxy)phosphoryl]-2-diazoacetate
SMILESC=C(C)COP(=O)(OCC(=C)C)C(=[N+]=[N-])C(=O)OC1C(=O)OCC1(C)C
InChIInChI=1S/C16H23N2O7P/c1-10(2)7-23-26(21,24-8-11(3)4)13(18-17)15(20)25-12-14(19)22-9-16(12,5)6/h12H,1,3,7-9H2,2,4-6H3
InChIKeyHHOBRLRHHIJDEX-UHFFFAOYSA-N
MW386.34 g/mol
LogP2.49
Rot. Bonds9

About (4,4-dimethyl-2-oxooxolan-3-yl) 2-[bis(2-methylprop-2-enoxy)phosphoryl]-2-diazoacetate

(4,4-dimethyl-2-oxooxolan-3-yl) 2-[bis(2-methylprop-2-enoxy)phosphoryl]-2-diazoacetate (PubChem CID 74028656) has the molecular formula C16H23N2O7P and a molecular weight of 386.34 g/mol. Its IUPAC name is (4,4-dimethyl-2-oxooxolan-3-yl) 2-[bis(2-methylprop-2-enoxy)phosphoryl]-2-diazoacetate.

Molecular Properties

Compound Name(4,4-dimethyl-2-oxooxolan-3-yl) 2-[bis(2-methylprop-2-enoxy)phosphoryl]-2-diazoacetate
PubChem CID74028656
Molecular FormulaC16H23N2O7P
Molecular Weight386.34 g/mol
Exact Mass386.12
IUPAC Name(4,4-dimethyl-2-oxooxolan-3-yl) 2-[bis(2-methylprop-2-enoxy)phosphoryl]-2-diazoacetate
SMILESC=C(C)COP(=O)(OCC(=C)C)C(=[N+]=[N-])C(=O)OC1C(=O)OCC1(C)C
InChIInChI=1S/C16H23N2O7P/c1-10(2)7-23-26(21,24-8-11(3)4)13(18-17)15(20)25-12-14(19)22-9-16(12,5)6/h12H,1,3,7-9H2,2,4-6H3
InChIKeyHHOBRLRHHIJDEX-UHFFFAOYSA-N
XLogP2.49
TPSA124.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.34
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 2-diazo-3-oxohept-6-enoate
CID 135439481
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (E)-2,4-dimethylpent-2-enoate
CID 11287907
4-O-(4,4-dimethyl-2-oxooxolan-3-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
CID 59616357
(4,4-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;ethane
CID 144704866
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 2-bromo-3-methylbutanoate
CID 15517932
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (E)-3-triphenylstannylprop-2-enoate
CID 10626115
1,4-bis[(4,4-dimethyl-2-oxooxolan-3-yl)oxy]-1,4-dioxobutane-2-sulfonate
CID 140586125
(4,4-dimethyl-2-oxooxolan-3-yl) 2-morpholin-4-ylacetate
CID 170264942
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2S)-2-bromo-3,3-dimethylbutanoate
CID 11109577
[1-(4,4-dimethyl-2-oxooxolan-3-yl)oxy-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate
CID 20686217
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (Z)-2-bromohex-3-enoate
CID 134988547
(4,4-dimethyl-2-oxooxolan-3-yl) 4-[ethyl(propyl)amino]benzoate
CID 102563690

Frequently Asked Questions

What is the IUPAC name of (4,4-dimethyl-2-oxooxolan-3-yl) 2-[bis(2-methylprop-2-enoxy)phosphoryl]-2-diazoacetate?
The IUPAC name of (4,4-dimethyl-2-oxooxolan-3-yl) 2-[bis(2-methylprop-2-enoxy)phosphoryl]-2-diazoacetate (CID 74028656) is (4,4-dimethyl-2-oxooxolan-3-yl) 2-[bis(2-methylprop-2-enoxy)phosphoryl]-2-diazoacetate.
What is the SMILES notation for (4,4-dimethyl-2-oxooxolan-3-yl) 2-[bis(2-methylprop-2-enoxy)phosphoryl]-2-diazoacetate?
The canonical SMILES for (4,4-dimethyl-2-oxooxolan-3-yl) 2-[bis(2-methylprop-2-enoxy)phosphoryl]-2-diazoacetate is C=C(C)COP(=O)(OCC(=C)C)C(=[N+]=[N-])C(=O)OC1C(=O)OCC1(C)C.
What is the InChIKey of (4,4-dimethyl-2-oxooxolan-3-yl) 2-[bis(2-methylprop-2-enoxy)phosphoryl]-2-diazoacetate?
The InChIKey is HHOBRLRHHIJDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N2O7P/c1-10(2)7-23-26(21,24-8-11(3)4)13(18-17)15(20)25-12-14(19)22-9-16(12,5)6/h12H,1,3,7-9H2,2,4-6H3.
What are the key properties of (4,4-dimethyl-2-oxooxolan-3-yl) 2-[bis(2-methylprop-2-enoxy)phosphoryl]-2-diazoacetate?
(4,4-dimethyl-2-oxooxolan-3-yl) 2-[bis(2-methylprop-2-enoxy)phosphoryl]-2-diazoacetate has a molecular weight of 386.34 g/mol, XLogP of 2.49, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethyl-2-oxooxolan-3-yl) 2-[bis(2-methylprop-2-enoxy)phosphoryl]-2-diazoacetate is sourced from PubChem (CID 74028656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).