[1-[2-[2-[2-[hexoxy(methyl)phosphoryl]oxypropanoyloxy]propanoyloxy]ethoxy]-1-oxopropan-2-yl] 2-methoxypropanoate

C22H39O12P — CID 59974482

IUPAC[1-[2-[2-[2-[hexoxy(methyl)phosphoryl]oxypropanoyloxy]propanoyloxy]ethoxy]-1-oxopropan-2-yl] 2-methoxypropanoate
SMILESCCCCCCOP(C)(=O)OC(C)C(=O)OC(C)C(=O)OCCOC(=O)C(C)OC(=O)C(C)OC
InChIInChI=1S/C22H39O12P/c1-8-9-10-11-12-31-35(7,27)34-18(5)22(26)33-17(4)20(24)30-14-13-29-19(23)16(3)32-21(25)15(2)28-6/h15-18H,8-14H2,1-7H3
InChIKeyQDYSCYBPCCSNLF-UHFFFAOYSA-N
MW526.52 g/mol
LogP2.80
Rot. Bonds18

About [1-[2-[2-[2-[hexoxy(methyl)phosphoryl]oxypropanoyloxy]propanoyloxy]ethoxy]-1-oxopropan-2-yl] 2-methoxypropanoate

[1-[2-[2-[2-[hexoxy(methyl)phosphoryl]oxypropanoyloxy]propanoyloxy]ethoxy]-1-oxopropan-2-yl] 2-methoxypropanoate (PubChem CID 59974482) has the molecular formula C22H39O12P and a molecular weight of 526.52 g/mol. Its IUPAC name is [1-[2-[2-[2-[hexoxy(methyl)phosphoryl]oxypropanoyloxy]propanoyloxy]ethoxy]-1-oxopropan-2-yl] 2-methoxypropanoate.

Molecular Properties

Compound Name[1-[2-[2-[2-[hexoxy(methyl)phosphoryl]oxypropanoyloxy]propanoyloxy]ethoxy]-1-oxopropan-2-yl] 2-methoxypropanoate
PubChem CID59974482
Molecular FormulaC22H39O12P
Molecular Weight526.52 g/mol
Exact Mass526.22
IUPAC Name[1-[2-[2-[2-[hexoxy(methyl)phosphoryl]oxypropanoyloxy]propanoyloxy]ethoxy]-1-oxopropan-2-yl] 2-methoxypropanoate
SMILESCCCCCCOP(C)(=O)OC(C)C(=O)OC(C)C(=O)OCCOC(=O)C(C)OC(=O)C(C)OC
InChIInChI=1S/C22H39O12P/c1-8-9-10-11-12-31-35(7,27)34-18(5)22(26)33-17(4)20(24)30-14-13-29-19(23)16(3)32-21(25)15(2)28-6/h15-18H,8-14H2,1-7H3
InChIKeyQDYSCYBPCCSNLF-UHFFFAOYSA-N
XLogP2.80
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.52
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-[2-[(2S)-2-[(2S)-2-[ethyl(hexoxy)phosphoryl]oxypropanoyl]oxypropanoyl]oxyethoxy]-1-oxopropan-2-yl] (2R)-2-methoxypropanoate
CID 59919176
1-[methyl(octoxy)phosphoryl]oxyoctane
CID 15779
1-[butoxy(methyl)phosphoryl]oxydecane
CID 89088308
4-O-(1-hexoxy-1-oxopropan-2-yl) 1-O-hexyl (Z)-but-2-enedioate
CID 139903551
hexyl 2-phosphanyloxypropanoate
CID 19783897
O-[methyl(octoxy)phosphoryl]hydroxylamine
CID 87877912
(1-octadec-9-enoxy-1-oxopropan-2-yl) 2-hydroxypropanoate
CID 90964369
bis[1-(2-hexoxyethoxy)-1-oxopropan-2-yl] 2-methylidenebutanedioate
CID 141044769
azane;methyl tetradecyl carbonate
CID 118914581
methyl (2S)-2-hexoxypropanoate
CID 103337819
methyl 2-dodecoxypropanoate
CID 86244254
heptyl 2-ethoxypropanoate
CID 175702782

Frequently Asked Questions

What is the IUPAC name of [1-[2-[2-[2-[hexoxy(methyl)phosphoryl]oxypropanoyloxy]propanoyloxy]ethoxy]-1-oxopropan-2-yl] 2-methoxypropanoate?
The IUPAC name of [1-[2-[2-[2-[hexoxy(methyl)phosphoryl]oxypropanoyloxy]propanoyloxy]ethoxy]-1-oxopropan-2-yl] 2-methoxypropanoate (CID 59974482) is [1-[2-[2-[2-[hexoxy(methyl)phosphoryl]oxypropanoyloxy]propanoyloxy]ethoxy]-1-oxopropan-2-yl] 2-methoxypropanoate.
What is the SMILES notation for [1-[2-[2-[2-[hexoxy(methyl)phosphoryl]oxypropanoyloxy]propanoyloxy]ethoxy]-1-oxopropan-2-yl] 2-methoxypropanoate?
The canonical SMILES for [1-[2-[2-[2-[hexoxy(methyl)phosphoryl]oxypropanoyloxy]propanoyloxy]ethoxy]-1-oxopropan-2-yl] 2-methoxypropanoate is CCCCCCOP(C)(=O)OC(C)C(=O)OC(C)C(=O)OCCOC(=O)C(C)OC(=O)C(C)OC.
What is the InChIKey of [1-[2-[2-[2-[hexoxy(methyl)phosphoryl]oxypropanoyloxy]propanoyloxy]ethoxy]-1-oxopropan-2-yl] 2-methoxypropanoate?
The InChIKey is QDYSCYBPCCSNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39O12P/c1-8-9-10-11-12-31-35(7,27)34-18(5)22(26)33-17(4)20(24)30-14-13-29-19(23)16(3)32-21(25)15(2)28-6/h15-18H,8-14H2,1-7H3.
What are the key properties of [1-[2-[2-[2-[hexoxy(methyl)phosphoryl]oxypropanoyloxy]propanoyloxy]ethoxy]-1-oxopropan-2-yl] 2-methoxypropanoate?
[1-[2-[2-[2-[hexoxy(methyl)phosphoryl]oxypropanoyloxy]propanoyloxy]ethoxy]-1-oxopropan-2-yl] 2-methoxypropanoate has a molecular weight of 526.52 g/mol, XLogP of 2.80, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[2-[2-[hexoxy(methyl)phosphoryl]oxypropanoyloxy]propanoyloxy]ethoxy]-1-oxopropan-2-yl] 2-methoxypropanoate is sourced from PubChem (CID 59974482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).