[6-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-1-phosphonooxyhexyl]phosphonic acid

C13H24O11P2 — CID 131972712

IUPAC[6-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-1-phosphonooxyhexyl]phosphonic acid
SMILESC=C(C)C(=O)OCCC(=O)OCCCCCC(OP(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C13H24O11P2/c1-10(2)13(15)23-9-7-11(14)22-8-5-3-4-6-12(25(16,17)18)24-26(19,20)21/h12H,1,3-9H2,2H3,(H2,16,17,18)(H2,19,20,21)
InChIKeyHHLJVRAHHURHBY-UHFFFAOYSA-N
MW418.27 g/mol
LogP1.21
Rot. Bonds13

About [6-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-1-phosphonooxyhexyl]phosphonic acid

[6-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-1-phosphonooxyhexyl]phosphonic acid (PubChem CID 131972712) has the molecular formula C13H24O11P2 and a molecular weight of 418.27 g/mol. Its IUPAC name is [6-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-1-phosphonooxyhexyl]phosphonic acid.

Molecular Properties

Compound Name[6-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-1-phosphonooxyhexyl]phosphonic acid
PubChem CID131972712
Molecular FormulaC13H24O11P2
Molecular Weight418.27 g/mol
Exact Mass418.08
IUPAC Name[6-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-1-phosphonooxyhexyl]phosphonic acid
SMILESC=C(C)C(=O)OCCC(=O)OCCCCCC(OP(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C13H24O11P2/c1-10(2)13(15)23-9-7-11(14)22-8-5-3-4-6-12(25(16,17)18)24-26(19,20)21/h12H,1,3-9H2,2H3,(H2,16,17,18)(H2,19,20,21)
InChIKeyHHLJVRAHHURHBY-UHFFFAOYSA-N
XLogP1.21
TPSA176.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.27
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

5-phosphonooxytetradecyl 2-methylprop-2-enoate
CID 141087689
trimethyl-[9-(2-methylprop-2-enoyloxy)-3-phosphonooxynonyl]azanium
CID 22608897
trimethyl-[9-(2-methylprop-2-enoyloxy)-4-phosphonooxynonyl]azanium
CID 22608904
3-methylbutyl 6-(2-methylprop-2-enoyloxy)hexanoate
CID 134453301
4-phosphonooxynonyl 2-methylprop-2-enoate
CID 158195608
11-(2-methylprop-2-enoyloxy)-2-(phosphonomethyl)undecanoic acid
CID 87528739
[1-[6-(2-methylprop-2-enoyloxy)hexoxy]-1-oxopropan-2-yl]phosphonic acid
CID 176795551
(6-diethoxyphosphoryl-6-diethoxyphosphoryloxyhexyl) 2-methylprop-2-enoate
CID 130472586
[6-[1,3-bis(2-methylprop-2-enoylamino)propan-2-yloxy]-1-phosphonooxyhexyl]phosphonic acid
CID 131972714
(13-hydrazinyl-13-oxotridecyl) 2-methylprop-2-enoate
CID 87973462
1-O-[4-(2-methylprop-2-enoyloxy)butyl] 4-O-propan-2-yl butanedioate
CID 59532922
6-[8-(2-methylprop-2-enoyloxy)octoxy]-6-oxohexanoic acid
CID 155658741

Frequently Asked Questions

What is the IUPAC name of [6-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-1-phosphonooxyhexyl]phosphonic acid?
The IUPAC name of [6-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-1-phosphonooxyhexyl]phosphonic acid (CID 131972712) is [6-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-1-phosphonooxyhexyl]phosphonic acid.
What is the SMILES notation for [6-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-1-phosphonooxyhexyl]phosphonic acid?
The canonical SMILES for [6-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-1-phosphonooxyhexyl]phosphonic acid is C=C(C)C(=O)OCCC(=O)OCCCCCC(OP(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [6-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-1-phosphonooxyhexyl]phosphonic acid?
The InChIKey is HHLJVRAHHURHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O11P2/c1-10(2)13(15)23-9-7-11(14)22-8-5-3-4-6-12(25(16,17)18)24-26(19,20)21/h12H,1,3-9H2,2H3,(H2,16,17,18)(H2,19,20,21).
What are the key properties of [6-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-1-phosphonooxyhexyl]phosphonic acid?
[6-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-1-phosphonooxyhexyl]phosphonic acid has a molecular weight of 418.27 g/mol, XLogP of 1.21, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-1-phosphonooxyhexyl]phosphonic acid is sourced from PubChem (CID 131972712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).