3-(phosphonooxymethyl)pentan-3-yl 2-methylprop-2-enoate

C10H19O6P — CID 87476353

IUPAC3-(phosphonooxymethyl)pentan-3-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC)(CC)COP(=O)(O)O
InChIInChI=1S/C10H19O6P/c1-5-10(6-2,7-15-17(12,13)14)16-9(11)8(3)4/h3,5-7H2,1-2,4H3,(H2,12,13,14)
InChIKeyPTURIHZNBDFIFM-UHFFFAOYSA-N
MW266.23 g/mol
LogP1.77
Rot. Bonds7

About 3-(phosphonooxymethyl)pentan-3-yl 2-methylprop-2-enoate

3-(phosphonooxymethyl)pentan-3-yl 2-methylprop-2-enoate (PubChem CID 87476353) has the molecular formula C10H19O6P and a molecular weight of 266.23 g/mol. Its IUPAC name is 3-(phosphonooxymethyl)pentan-3-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-(phosphonooxymethyl)pentan-3-yl 2-methylprop-2-enoate
PubChem CID87476353
Molecular FormulaC10H19O6P
Molecular Weight266.23 g/mol
Exact Mass266.09
IUPAC Name3-(phosphonooxymethyl)pentan-3-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC)(CC)COP(=O)(O)O
InChIInChI=1S/C10H19O6P/c1-5-10(6-2,7-15-17(12,13)14)16-9(11)8(3)4/h3,5-7H2,1-2,4H3,(H2,12,13,14)
InChIKeyPTURIHZNBDFIFM-UHFFFAOYSA-N
XLogP1.77
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.23
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-ethyloctan-4-yl 2-methylprop-2-enoate
CID 89044828
[3-ethyl-3-(2-methylprop-2-enoyloxy)pentoxy]-oxophosphanium
CID 150378416
2-methylprop-2-enoic acid;[2-phosphonooxy-1,1-di(prop-2-enoyloxy)ethyl] prop-2-enoate
CID 23084523
[1-(2-methylprop-2-enoyloxy)-1-phosphonooxyhexyl] 2-methylprop-2-enoate
CID 88595404
2,2-diethylbut-3-enyl dihydrogen phosphate
CID 141443174
[1-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-3-ethylpentan-3-yl] 2-methylprop-2-enoate
CID 139548622
3-ethylpentan-3-yl 2-fluoroprop-2-enoate
CID 122693494
3-hydroxyhex-5-en-3-yl 2-methylprop-2-enoate
CID 87364326
6-(phosphonooxymethyl)undecan-6-yl prop-2-enoate
CID 151317239
1-phosphonooxypentan-2-yl 2-methylprop-2-enoate
CID 141037886
2,2-difluorobutyl dihydrogen phosphate
CID 151010291
4-propylundecan-4-yl 2-methylprop-2-enoate
CID 164546631

Frequently Asked Questions

What is the IUPAC name of 3-(phosphonooxymethyl)pentan-3-yl 2-methylprop-2-enoate?
The IUPAC name of 3-(phosphonooxymethyl)pentan-3-yl 2-methylprop-2-enoate (CID 87476353) is 3-(phosphonooxymethyl)pentan-3-yl 2-methylprop-2-enoate.
What is the SMILES notation for 3-(phosphonooxymethyl)pentan-3-yl 2-methylprop-2-enoate?
The canonical SMILES for 3-(phosphonooxymethyl)pentan-3-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(CC)(CC)COP(=O)(O)O.
What is the InChIKey of 3-(phosphonooxymethyl)pentan-3-yl 2-methylprop-2-enoate?
The InChIKey is PTURIHZNBDFIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19O6P/c1-5-10(6-2,7-15-17(12,13)14)16-9(11)8(3)4/h3,5-7H2,1-2,4H3,(H2,12,13,14).
What are the key properties of 3-(phosphonooxymethyl)pentan-3-yl 2-methylprop-2-enoate?
3-(phosphonooxymethyl)pentan-3-yl 2-methylprop-2-enoate has a molecular weight of 266.23 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phosphonooxymethyl)pentan-3-yl 2-methylprop-2-enoate is sourced from PubChem (CID 87476353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).