[(2R)-2-[12-(2-methylprop-2-enoyloxy)dodecanoyloxy]-3-phosphonooxypropyl] 12-(2-methylprop-2-enoyloxy)dodecanoate

C35H61O12P — CID 87224294

IUPAC[(2R)-2-[12-(2-methylprop-2-enoyloxy)dodecanoyloxy]-3-phosphonooxypropyl] 12-(2-methylprop-2-enoyloxy)dodecanoate
SMILESC=C(C)C(=O)OCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCOC(=O)C(=C)C
InChIInChI=1S/C35H61O12P/c1-29(2)34(38)43-25-21-17-13-9-5-7-11-15-19-23-32(36)45-27-31(28-46-48(40,41)42)47-33(37)24-20-16-12-8-6-10-14-18-22-26-44-35(39)30(3)4/h31H,1,3,5-28H2,2,4H3,(H2,40,41,42)/t31-/m1/s1
InChIKeyHOHSGMSNAZXOIS-WJOKGBTCSA-N
MW704.84 g/mol
LogP7.59
Rot. Bonds32

About [(2R)-2-[12-(2-methylprop-2-enoyloxy)dodecanoyloxy]-3-phosphonooxypropyl] 12-(2-methylprop-2-enoyloxy)dodecanoate

[(2R)-2-[12-(2-methylprop-2-enoyloxy)dodecanoyloxy]-3-phosphonooxypropyl] 12-(2-methylprop-2-enoyloxy)dodecanoate (PubChem CID 87224294) has the molecular formula C35H61O12P and a molecular weight of 704.84 g/mol. Its IUPAC name is [(2R)-2-[12-(2-methylprop-2-enoyloxy)dodecanoyloxy]-3-phosphonooxypropyl] 12-(2-methylprop-2-enoyloxy)dodecanoate.

Molecular Properties

Compound Name[(2R)-2-[12-(2-methylprop-2-enoyloxy)dodecanoyloxy]-3-phosphonooxypropyl] 12-(2-methylprop-2-enoyloxy)dodecanoate
PubChem CID87224294
Molecular FormulaC35H61O12P
Molecular Weight704.84 g/mol
Exact Mass704.39
IUPAC Name[(2R)-2-[12-(2-methylprop-2-enoyloxy)dodecanoyloxy]-3-phosphonooxypropyl] 12-(2-methylprop-2-enoyloxy)dodecanoate
SMILESC=C(C)C(=O)OCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCOC(=O)C(=C)C
InChIInChI=1S/C35H61O12P/c1-29(2)34(38)43-25-21-17-13-9-5-7-11-15-19-23-32(36)45-27-31(28-46-48(40,41)42)47-33(37)24-20-16-12-8-6-10-14-18-22-26-44-35(39)30(3)4/h31H,1,3,5-28H2,2,4H3,(H2,40,41,42)/t31-/m1/s1
InChIKeyHOHSGMSNAZXOIS-WJOKGBTCSA-N
XLogP7.59
TPSA171.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds32
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.84
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

[(2R)-2-nonanoyloxy-3-phosphonooxypropyl] undecanoate
CID 163410232
[(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] henicosanoate
CID 52929272
(1-dodecanoyloxy-3-phosphonooxypropan-2-yl) heptadecanoate
CID 75961505
(1-pentadecanoyloxy-3-phosphonooxypropan-2-yl) octadecanoate
CID 75962365
(1-phosphonooxy-3-undecanoyloxypropan-2-yl) hexacosanoate
CID 133021246
[(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] pentadecanoate
CID 52929562
[(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] hexadecanoate
CID 134762849
[(2R)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] pentacosanoate
CID 134718595
[(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] nonadecanoate
CID 134779489
(1-phosphonooxy-3-tricosanoyloxypropan-2-yl) pentacosanoate
CID 133023123
[(2R)-1-phosphonooxy-3-tetracosanoyloxypropan-2-yl] hexacosanoate
CID 134770592
(1-pentacosanoyloxy-3-phosphonooxypropan-2-yl) hexacosanoate
CID 133023345

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[12-(2-methylprop-2-enoyloxy)dodecanoyloxy]-3-phosphonooxypropyl] 12-(2-methylprop-2-enoyloxy)dodecanoate?
The IUPAC name of [(2R)-2-[12-(2-methylprop-2-enoyloxy)dodecanoyloxy]-3-phosphonooxypropyl] 12-(2-methylprop-2-enoyloxy)dodecanoate (CID 87224294) is [(2R)-2-[12-(2-methylprop-2-enoyloxy)dodecanoyloxy]-3-phosphonooxypropyl] 12-(2-methylprop-2-enoyloxy)dodecanoate.
What is the SMILES notation for [(2R)-2-[12-(2-methylprop-2-enoyloxy)dodecanoyloxy]-3-phosphonooxypropyl] 12-(2-methylprop-2-enoyloxy)dodecanoate?
The canonical SMILES for [(2R)-2-[12-(2-methylprop-2-enoyloxy)dodecanoyloxy]-3-phosphonooxypropyl] 12-(2-methylprop-2-enoyloxy)dodecanoate is C=C(C)C(=O)OCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCOC(=O)C(=C)C.
What is the InChIKey of [(2R)-2-[12-(2-methylprop-2-enoyloxy)dodecanoyloxy]-3-phosphonooxypropyl] 12-(2-methylprop-2-enoyloxy)dodecanoate?
The InChIKey is HOHSGMSNAZXOIS-WJOKGBTCSA-N. The full InChI is InChI=1S/C35H61O12P/c1-29(2)34(38)43-25-21-17-13-9-5-7-11-15-19-23-32(36)45-27-31(28-46-48(40,41)42)47-33(37)24-20-16-12-8-6-10-14-18-22-26-44-35(39)30(3)4/h31H,1,3,5-28H2,2,4H3,(H2,40,41,42)/t31-/m1/s1.
What are the key properties of [(2R)-2-[12-(2-methylprop-2-enoyloxy)dodecanoyloxy]-3-phosphonooxypropyl] 12-(2-methylprop-2-enoyloxy)dodecanoate?
[(2R)-2-[12-(2-methylprop-2-enoyloxy)dodecanoyloxy]-3-phosphonooxypropyl] 12-(2-methylprop-2-enoyloxy)dodecanoate has a molecular weight of 704.84 g/mol, XLogP of 7.59, 32 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[12-(2-methylprop-2-enoyloxy)dodecanoyloxy]-3-phosphonooxypropyl] 12-(2-methylprop-2-enoyloxy)dodecanoate is sourced from PubChem (CID 87224294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).