[3-oxo-3-(5-prop-2-enoyloxyhexoxy)propyl]phosphonic acid

C12H21O7P — CID 141274929

IUPAC[3-oxo-3-(5-prop-2-enoyloxyhexoxy)propyl]phosphonic acid
SMILESC=CC(=O)OC(C)CCCCOC(=O)CCP(=O)(O)O
InChIInChI=1S/C12H21O7P/c1-3-11(13)19-10(2)6-4-5-8-18-12(14)7-9-20(15,16)17/h3,10H,1,4-9H2,2H3,(H2,15,16,17)
InChIKeyGWHKBHYSCQYZPJ-UHFFFAOYSA-N
MW308.27 g/mol
LogP1.39
Rot. Bonds10

About [3-oxo-3-(5-prop-2-enoyloxyhexoxy)propyl]phosphonic acid

[3-oxo-3-(5-prop-2-enoyloxyhexoxy)propyl]phosphonic acid (PubChem CID 141274929) has the molecular formula C12H21O7P and a molecular weight of 308.27 g/mol. Its IUPAC name is [3-oxo-3-(5-prop-2-enoyloxyhexoxy)propyl]phosphonic acid.

Molecular Properties

Compound Name[3-oxo-3-(5-prop-2-enoyloxyhexoxy)propyl]phosphonic acid
PubChem CID141274929
Molecular FormulaC12H21O7P
Molecular Weight308.27 g/mol
Exact Mass308.10
IUPAC Name[3-oxo-3-(5-prop-2-enoyloxyhexoxy)propyl]phosphonic acid
SMILESC=CC(=O)OC(C)CCCCOC(=O)CCP(=O)(O)O
InChIInChI=1S/C12H21O7P/c1-3-11(13)19-10(2)6-4-5-8-18-12(14)7-9-20(15,16)17/h3,10H,1,4-9H2,2H3,(H2,15,16,17)
InChIKeyGWHKBHYSCQYZPJ-UHFFFAOYSA-N
XLogP1.39
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.27
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

12-phosphonooxydodecan-2-yl prop-2-enoate
CID 141003754
12-oxo-12-(4-prop-2-enoyloxypentoxy)dodecanoic acid
CID 141499372
2-(6-prop-2-enoyloxyhexan-2-ylperoxy)ethylphosphonic acid
CID 58260443
6-prop-2-enoyloxyheptan-2-yl prop-2-enoate
CID 58537732
3-prop-2-enoyloxybutyl prop-2-enoate;5-prop-2-enoyloxypentyl prop-2-enoate
CID 162239045
disodium;hydride;5-phosphonooxypentan-2-yl prop-2-enoate
CID 174879383
5-hydrazinylpentan-2-yl prop-2-enoate
CID 139644736
(7-chloro-7-oxoheptan-2-yl) prop-2-enoate
CID 164897717
(3-butoxy-3-oxopropyl)phosphonic acid
CID 87359491
butyl 3-prop-2-enoyloxybutanoate
CID 90254320
6-prop-2-enoyloxyhexan-2-yl 2,2-dimethylpropanoate
CID 175274876
5-methylhexan-2-yl prop-2-enoate
CID 151222941

Frequently Asked Questions

What is the IUPAC name of [3-oxo-3-(5-prop-2-enoyloxyhexoxy)propyl]phosphonic acid?
The IUPAC name of [3-oxo-3-(5-prop-2-enoyloxyhexoxy)propyl]phosphonic acid (CID 141274929) is [3-oxo-3-(5-prop-2-enoyloxyhexoxy)propyl]phosphonic acid.
What is the SMILES notation for [3-oxo-3-(5-prop-2-enoyloxyhexoxy)propyl]phosphonic acid?
The canonical SMILES for [3-oxo-3-(5-prop-2-enoyloxyhexoxy)propyl]phosphonic acid is C=CC(=O)OC(C)CCCCOC(=O)CCP(=O)(O)O.
What is the InChIKey of [3-oxo-3-(5-prop-2-enoyloxyhexoxy)propyl]phosphonic acid?
The InChIKey is GWHKBHYSCQYZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21O7P/c1-3-11(13)19-10(2)6-4-5-8-18-12(14)7-9-20(15,16)17/h3,10H,1,4-9H2,2H3,(H2,15,16,17).
What are the key properties of [3-oxo-3-(5-prop-2-enoyloxyhexoxy)propyl]phosphonic acid?
[3-oxo-3-(5-prop-2-enoyloxyhexoxy)propyl]phosphonic acid has a molecular weight of 308.27 g/mol, XLogP of 1.39, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-3-(5-prop-2-enoyloxyhexoxy)propyl]phosphonic acid is sourced from PubChem (CID 141274929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).