1-(2-methylprop-2-enoxy)ethyl dihydrogen phosphate

C6H13O5P — CID 87968410

IUPAC1-(2-methylprop-2-enoxy)ethyl dihydrogen phosphate
SMILESC=C(C)COC(C)OP(=O)(O)O
InChIInChI=1S/C6H13O5P/c1-5(2)4-10-6(3)11-12(7,8)9/h6H,1,4H2,2-3H3,(H2,7,8,9)
InChIKeyOLFDIOJZSIAQTA-UHFFFAOYSA-N
MW196.14 g/mol
LogP1.03
Rot. Bonds5

About 1-(2-methylprop-2-enoxy)ethyl dihydrogen phosphate

1-(2-methylprop-2-enoxy)ethyl dihydrogen phosphate (PubChem CID 87968410) has the molecular formula C6H13O5P and a molecular weight of 196.14 g/mol. Its IUPAC name is 1-(2-methylprop-2-enoxy)ethyl dihydrogen phosphate.

Molecular Properties

Compound Name1-(2-methylprop-2-enoxy)ethyl dihydrogen phosphate
PubChem CID87968410
Molecular FormulaC6H13O5P
Molecular Weight196.14 g/mol
Exact Mass196.05
IUPAC Name1-(2-methylprop-2-enoxy)ethyl dihydrogen phosphate
SMILESC=C(C)COC(C)OP(=O)(O)O
InChIInChI=1S/C6H13O5P/c1-5(2)4-10-6(3)11-12(7,8)9/h6H,1,4H2,2-3H3,(H2,7,8,9)
InChIKeyOLFDIOJZSIAQTA-UHFFFAOYSA-N
XLogP1.03
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.14
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-phosphonooxyethyl dihydrogen phosphate
CID 14930911
1-(2-methylprop-2-enoxy)ethyl carbonochloridate
CID 88640384
tetrakis[1-(2-methylprop-2-enoxy)ethyl] silicate
CID 87063889
magnesium;hydride;1-phosphonooxyethyl dihydrogen phosphate
CID 175158415
hydroxy 1-phosphonooxyethyl hydrogen phosphate;2-methylprop-2-enoic acid
CID 174767976
2-methyl-3-(1-propoxyethoxy)prop-1-ene
CID 173289997
1,4-bis[1-(2-methylprop-2-enoxy)ethoxy]benzene
CID 70460937
(5-methyl-4-oxohex-5-en-2-yl) dihydrogen phosphate
CID 87557612
1-iodo-2,2-bis(iodomethyl)-3-[1-(2-methylprop-2-enoxy)ethoxy]propane
CID 88638538
2,2-bis(2-methylprop-2-enoxy)acetic acid
CID 139999943
1-(2-methylprop-2-enoxy)prop-2-en-1-ol
CID 56607724
1,3,5-tribromo-2-[1-(2-methylprop-2-enoxy)ethoxy]benzene
CID 70402954

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylprop-2-enoxy)ethyl dihydrogen phosphate?
The IUPAC name of 1-(2-methylprop-2-enoxy)ethyl dihydrogen phosphate (CID 87968410) is 1-(2-methylprop-2-enoxy)ethyl dihydrogen phosphate.
What is the SMILES notation for 1-(2-methylprop-2-enoxy)ethyl dihydrogen phosphate?
The canonical SMILES for 1-(2-methylprop-2-enoxy)ethyl dihydrogen phosphate is C=C(C)COC(C)OP(=O)(O)O.
What is the InChIKey of 1-(2-methylprop-2-enoxy)ethyl dihydrogen phosphate?
The InChIKey is OLFDIOJZSIAQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13O5P/c1-5(2)4-10-6(3)11-12(7,8)9/h6H,1,4H2,2-3H3,(H2,7,8,9).
What are the key properties of 1-(2-methylprop-2-enoxy)ethyl dihydrogen phosphate?
1-(2-methylprop-2-enoxy)ethyl dihydrogen phosphate has a molecular weight of 196.14 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylprop-2-enoxy)ethyl dihydrogen phosphate is sourced from PubChem (CID 87968410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).