[(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] (E)-octadec-13-enoate

C33H63O8P — CID 134763649

IUPAC[(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] (E)-octadec-13-enoate
SMILESCCCC/C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C33H63O8P/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-32(34)39-29-31(30-40-42(36,37)38)41-33(35)28-26-24-22-19-12-10-8-6-4-2/h9,11,31H,3-8,10,12-30H2,1-2H3,(H2,36,37,38)/b11-9+/t31-/m1/s1
InChIKeyRGHVAJKZMCAGJR-QRCHRYKKSA-N
MW618.83 g/mol
LogP9.51
Rot. Bonds31

About [(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] (E)-octadec-13-enoate

[(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] (E)-octadec-13-enoate (PubChem CID 134763649) has the molecular formula C33H63O8P and a molecular weight of 618.83 g/mol. Its IUPAC name is [(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] (E)-octadec-13-enoate.

Molecular Properties

Compound Name[(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] (E)-octadec-13-enoate
PubChem CID134763649
Molecular FormulaC33H63O8P
Molecular Weight618.83 g/mol
Exact Mass618.43
IUPAC Name[(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] (E)-octadec-13-enoate
SMILESCCCC/C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C33H63O8P/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-32(34)39-29-31(30-40-42(36,37)38)41-33(35)28-26-24-22-19-12-10-8-6-4-2/h9,11,31H,3-8,10,12-30H2,1-2H3,(H2,36,37,38)/b11-9+/t31-/m1/s1
InChIKeyRGHVAJKZMCAGJR-QRCHRYKKSA-N
XLogP9.51
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.83
LogP ≤ 59.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1-hexanoyloxy-3-phosphonooxypropan-2-yl) (Z)-tetradec-9-enoate
CID 138244829
[(2R)-1-phosphonooxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-octadec-11-enoate
CID 134748991
[3-phosphonooxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] tetracosanoate
CID 138225683
[(2R)-2-decanoyloxy-3-phosphonooxypropyl] (E)-octadec-13-enoate
CID 134772220
[(2R)-3-phosphonooxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-pentadec-9-enoate
CID 52928755
(1-nonanoyloxy-3-phosphonooxypropan-2-yl) (Z)-tetradec-9-enoate
CID 138290907
[(2R)-1-phosphonooxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-icos-13-enoate
CID 134747743
[(2R)-2-[(E)-octadec-13-enoyl]oxy-3-phosphonooxypropyl] hexacosanoate
CID 134720312
[(2R)-3-phosphonooxy-2-[(E)-tetradec-9-enoyl]oxypropyl] (E)-octadec-11-enoate
CID 134739523
[(2R)-3-phosphonooxy-2-[(E)-tetradec-9-enoyl]oxypropyl] (E)-hexadec-9-enoate
CID 134761180
[(2R)-1-[(E)-pentadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] pentacosanoate
CID 134741911
[(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (Z)-nonadec-9-enoate
CID 52928787

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] (E)-octadec-13-enoate?
The IUPAC name of [(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] (E)-octadec-13-enoate (CID 134763649) is [(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] (E)-octadec-13-enoate.
What is the SMILES notation for [(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] (E)-octadec-13-enoate?
The canonical SMILES for [(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] (E)-octadec-13-enoate is CCCC/C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCC.
What is the InChIKey of [(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] (E)-octadec-13-enoate?
The InChIKey is RGHVAJKZMCAGJR-QRCHRYKKSA-N. The full InChI is InChI=1S/C33H63O8P/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-32(34)39-29-31(30-40-42(36,37)38)41-33(35)28-26-24-22-19-12-10-8-6-4-2/h9,11,31H,3-8,10,12-30H2,1-2H3,(H2,36,37,38)/b11-9+/t31-/m1/s1.
What are the key properties of [(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] (E)-octadec-13-enoate?
[(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] (E)-octadec-13-enoate has a molecular weight of 618.83 g/mol, XLogP of 9.51, 31 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] (E)-octadec-13-enoate is sourced from PubChem (CID 134763649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).