[3-bis(prop-1-enoxy)phosphoryl-2,2-dimethylpropyl]phosphonic acid

C11H22O6P2 — CID 54278040

IUPAC[3-bis(prop-1-enoxy)phosphoryl-2,2-dimethylpropyl]phosphonic acid
SMILESCC=COP(=O)(CC(C)(C)CP(=O)(O)O)OC=CC
InChIInChI=1S/C11H22O6P2/c1-5-7-16-19(15,17-8-6-2)10-11(3,4)9-18(12,13)14/h5-8H,9-10H2,1-4H3,(H2,12,13,14)
InChIKeyMPOLZHNNYBTMSM-UHFFFAOYSA-N
MW312.24 g/mol
LogP3.48
Rot. Bonds8

About [3-bis(prop-1-enoxy)phosphoryl-2,2-dimethylpropyl]phosphonic acid

[3-bis(prop-1-enoxy)phosphoryl-2,2-dimethylpropyl]phosphonic acid (PubChem CID 54278040) has the molecular formula C11H22O6P2 and a molecular weight of 312.24 g/mol. Its IUPAC name is [3-bis(prop-1-enoxy)phosphoryl-2,2-dimethylpropyl]phosphonic acid.

Molecular Properties

Compound Name[3-bis(prop-1-enoxy)phosphoryl-2,2-dimethylpropyl]phosphonic acid
PubChem CID54278040
Molecular FormulaC11H22O6P2
Molecular Weight312.24 g/mol
Exact Mass312.09
IUPAC Name[3-bis(prop-1-enoxy)phosphoryl-2,2-dimethylpropyl]phosphonic acid
SMILESCC=COP(=O)(CC(C)(C)CP(=O)(O)O)OC=CC
InChIInChI=1S/C11H22O6P2/c1-5-7-16-19(15,17-8-6-2)10-11(3,4)9-18(12,13)14/h5-8H,9-10H2,1-4H3,(H2,12,13,14)
InChIKeyMPOLZHNNYBTMSM-UHFFFAOYSA-N
XLogP3.48
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methyl(prop-1-enoxy)phosphinic acid
CID 154509834
prop-1-enyl propyl hydrogen phosphate
CID 87732909
chloro bis(prop-1-enyl) phosphate
CID 130422739
1-difluorophosphoryloxyprop-1-ene
CID 130422601
dilithium;prop-1-enyl phosphate
CID 177307945
difluoro prop-1-enyl phosphate
CID 130422600
1-[bromo(fluoro)phosphoryl]oxyprop-1-ene
CID 130422658
[2-(dimethylamino)-2-methylpropyl]phosphonic acid
CID 23422538
prop-1-enyl 2,2-diethylbutanoate
CID 171785372
3-methyl-3-[(Z)-prop-1-enoxy]butanal
CID 89353016
dibutyl [(E)-prop-1-enyl] phosphate
CID 5372398
2-methyl-2-[(2-methylpropan-2-yl)oxy-prop-1-enylphosphoryl]oxypropane
CID 57192868

Frequently Asked Questions

What is the IUPAC name of [3-bis(prop-1-enoxy)phosphoryl-2,2-dimethylpropyl]phosphonic acid?
The IUPAC name of [3-bis(prop-1-enoxy)phosphoryl-2,2-dimethylpropyl]phosphonic acid (CID 54278040) is [3-bis(prop-1-enoxy)phosphoryl-2,2-dimethylpropyl]phosphonic acid.
What is the SMILES notation for [3-bis(prop-1-enoxy)phosphoryl-2,2-dimethylpropyl]phosphonic acid?
The canonical SMILES for [3-bis(prop-1-enoxy)phosphoryl-2,2-dimethylpropyl]phosphonic acid is CC=COP(=O)(CC(C)(C)CP(=O)(O)O)OC=CC.
What is the InChIKey of [3-bis(prop-1-enoxy)phosphoryl-2,2-dimethylpropyl]phosphonic acid?
The InChIKey is MPOLZHNNYBTMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O6P2/c1-5-7-16-19(15,17-8-6-2)10-11(3,4)9-18(12,13)14/h5-8H,9-10H2,1-4H3,(H2,12,13,14).
What are the key properties of [3-bis(prop-1-enoxy)phosphoryl-2,2-dimethylpropyl]phosphonic acid?
[3-bis(prop-1-enoxy)phosphoryl-2,2-dimethylpropyl]phosphonic acid has a molecular weight of 312.24 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bis(prop-1-enoxy)phosphoryl-2,2-dimethylpropyl]phosphonic acid is sourced from PubChem (CID 54278040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).