[1-[6-(2-methylprop-2-enoyloxy)hexoxy]-1-oxopropan-2-yl]phosphonic acid

C13H23O7P — CID 176795551

IUPAC[1-[6-(2-methylprop-2-enoyloxy)hexoxy]-1-oxopropan-2-yl]phosphonic acid
SMILESC=C(C)C(=O)OCCCCCCOC(=O)C(C)P(=O)(O)O
InChIInChI=1S/C13H23O7P/c1-10(2)12(14)19-8-6-4-5-7-9-20-13(15)11(3)21(16,17)18/h11H,1,4-9H2,2-3H3,(H2,16,17,18)
InChIKeySFJGJFRYXATUNT-UHFFFAOYSA-N
MW322.29 g/mol
LogP1.78
Rot. Bonds10

About [1-[6-(2-methylprop-2-enoyloxy)hexoxy]-1-oxopropan-2-yl]phosphonic acid

[1-[6-(2-methylprop-2-enoyloxy)hexoxy]-1-oxopropan-2-yl]phosphonic acid (PubChem CID 176795551) has the molecular formula C13H23O7P and a molecular weight of 322.29 g/mol. Its IUPAC name is [1-[6-(2-methylprop-2-enoyloxy)hexoxy]-1-oxopropan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[1-[6-(2-methylprop-2-enoyloxy)hexoxy]-1-oxopropan-2-yl]phosphonic acid
PubChem CID176795551
Molecular FormulaC13H23O7P
Molecular Weight322.29 g/mol
Exact Mass322.12
IUPAC Name[1-[6-(2-methylprop-2-enoyloxy)hexoxy]-1-oxopropan-2-yl]phosphonic acid
SMILESC=C(C)C(=O)OCCCCCCOC(=O)C(C)P(=O)(O)O
InChIInChI=1S/C13H23O7P/c1-10(2)12(14)19-8-6-4-5-7-9-20-13(15)11(3)21(16,17)18/h11H,1,4-9H2,2-3H3,(H2,16,17,18)
InChIKeySFJGJFRYXATUNT-UHFFFAOYSA-N
XLogP1.78
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 51.78
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

3-(2-methylprop-2-enoyloxy)propyl 2-methylprop-2-enoate;phosphoric acid
CID 87531056
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
methyl-[10-(2-methylprop-2-enoyloxy)decoxy]phosphinic acid
CID 164973932
8-[(2R)-2-chloropropanoyl]oxyoctyl 2-methylprop-2-enoate
CID 102275209
7-methoxyheptyl 2-methylprop-2-enoate
CID 58788817
sodium;hydride;(1-octoxy-1-oxopropan-2-yl)phosphonic acid
CID 173359622
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
9-propan-2-yloxynonyl 2-methylprop-2-enoate
CID 58451766
bis[4-(2-methylprop-2-enoyloxy)butyl]phosphinic acid
CID 87234792
methyl-[4-(2-methylprop-2-enoyloxy)butyl]phosphinic acid
CID 139843889
10-phosphanyldecyl 2-methylprop-2-enoate
CID 174956599
11-(2-methylprop-2-enoyloxy)-2-(phosphonomethyl)undecanoic acid
CID 87528739

Frequently Asked Questions

What is the IUPAC name of [1-[6-(2-methylprop-2-enoyloxy)hexoxy]-1-oxopropan-2-yl]phosphonic acid?
The IUPAC name of [1-[6-(2-methylprop-2-enoyloxy)hexoxy]-1-oxopropan-2-yl]phosphonic acid (CID 176795551) is [1-[6-(2-methylprop-2-enoyloxy)hexoxy]-1-oxopropan-2-yl]phosphonic acid.
What is the SMILES notation for [1-[6-(2-methylprop-2-enoyloxy)hexoxy]-1-oxopropan-2-yl]phosphonic acid?
The canonical SMILES for [1-[6-(2-methylprop-2-enoyloxy)hexoxy]-1-oxopropan-2-yl]phosphonic acid is C=C(C)C(=O)OCCCCCCOC(=O)C(C)P(=O)(O)O.
What is the InChIKey of [1-[6-(2-methylprop-2-enoyloxy)hexoxy]-1-oxopropan-2-yl]phosphonic acid?
The InChIKey is SFJGJFRYXATUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23O7P/c1-10(2)12(14)19-8-6-4-5-7-9-20-13(15)11(3)21(16,17)18/h11H,1,4-9H2,2-3H3,(H2,16,17,18).
What are the key properties of [1-[6-(2-methylprop-2-enoyloxy)hexoxy]-1-oxopropan-2-yl]phosphonic acid?
[1-[6-(2-methylprop-2-enoyloxy)hexoxy]-1-oxopropan-2-yl]phosphonic acid has a molecular weight of 322.29 g/mol, XLogP of 1.78, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-(2-methylprop-2-enoyloxy)hexoxy]-1-oxopropan-2-yl]phosphonic acid is sourced from PubChem (CID 176795551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).