(1-octanoyloxy-3-phosphonooxypropan-2-yl) (9Z,12Z)-nonadeca-9,12-dienoate

C30H55O8P — CID 138231253

IUPAC(1-octanoyloxy-3-phosphonooxypropan-2-yl) (9Z,12Z)-nonadeca-9,12-dienoate
SMILESCCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC)COP(=O)(O)O
InChIInChI=1S/C30H55O8P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-25-30(32)38-28(27-37-39(33,34)35)26-36-29(31)24-22-20-8-6-4-2/h11-12,14-15,28H,3-10,13,16-27H2,1-2H3,(H2,33,34,35)/b12-11-,15-14-
InChIKeyOUPDYXKTHYRIMP-HDXUUTQWSA-N
MW574.74 g/mol
LogP8.11
Rot. Bonds27

About (1-octanoyloxy-3-phosphonooxypropan-2-yl) (9Z,12Z)-nonadeca-9,12-dienoate

(1-octanoyloxy-3-phosphonooxypropan-2-yl) (9Z,12Z)-nonadeca-9,12-dienoate (PubChem CID 138231253) has the molecular formula C30H55O8P and a molecular weight of 574.74 g/mol. Its IUPAC name is (1-octanoyloxy-3-phosphonooxypropan-2-yl) (9Z,12Z)-nonadeca-9,12-dienoate.

Molecular Properties

Compound Name(1-octanoyloxy-3-phosphonooxypropan-2-yl) (9Z,12Z)-nonadeca-9,12-dienoate
PubChem CID138231253
Molecular FormulaC30H55O8P
Molecular Weight574.74 g/mol
Exact Mass574.36
IUPAC Name(1-octanoyloxy-3-phosphonooxypropan-2-yl) (9Z,12Z)-nonadeca-9,12-dienoate
SMILESCCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC)COP(=O)(O)O
InChIInChI=1S/C30H55O8P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-25-30(32)38-28(27-37-39(33,34)35)26-36-29(31)24-22-20-8-6-4-2/h11-12,14-15,28H,3-10,13,16-27H2,1-2H3,(H2,33,34,35)/b12-11-,15-14-
InChIKeyOUPDYXKTHYRIMP-HDXUUTQWSA-N
XLogP8.11
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.74
LogP ≤ 58.11
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-phosphonooxy-3-undecanoyloxypropan-2-yl) (15Z,18Z)-hexacosa-15,18-dienoate
CID 138174782
[(2R)-2-[(E)-octadec-7-enoyl]oxy-3-phosphonooxypropyl] (11E,14E)-icosa-11,14-dienoate
CID 134751147
[(2R)-1-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropan-2-yl] (6E,9E)-octadeca-6,9-dienoate
CID 134780687
(1-decanoyloxy-3-phosphonooxypropan-2-yl) (11Z,14Z)-icosa-11,14-dienoate
CID 138291658
[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-phosphonooxypropyl] (Z)-tetracos-13-enoate
CID 138265642
[2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-phosphonooxypropyl] (Z)-docos-13-enoate
CID 138226447
[(2R)-2-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (E)-docos-13-enoate
CID 134762848
[(2R)-1-pentadecanoyloxy-3-phosphonooxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
CID 52928744
[(2R)-2-octadeca-9,12-dienoyloxy-3-phosphonooxypropyl] octadeca-9,12-dienoate
CID 91288169
[(2R)-1-[(E)-hexadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate
CID 134742809
[(2R)-1-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-docos-11-enoate
CID 52929207
[(2R)-2-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropyl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate
CID 134741447

Frequently Asked Questions

What is the IUPAC name of (1-octanoyloxy-3-phosphonooxypropan-2-yl) (9Z,12Z)-nonadeca-9,12-dienoate?
The IUPAC name of (1-octanoyloxy-3-phosphonooxypropan-2-yl) (9Z,12Z)-nonadeca-9,12-dienoate (CID 138231253) is (1-octanoyloxy-3-phosphonooxypropan-2-yl) (9Z,12Z)-nonadeca-9,12-dienoate.
What is the SMILES notation for (1-octanoyloxy-3-phosphonooxypropan-2-yl) (9Z,12Z)-nonadeca-9,12-dienoate?
The canonical SMILES for (1-octanoyloxy-3-phosphonooxypropan-2-yl) (9Z,12Z)-nonadeca-9,12-dienoate is CCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC)COP(=O)(O)O.
What is the InChIKey of (1-octanoyloxy-3-phosphonooxypropan-2-yl) (9Z,12Z)-nonadeca-9,12-dienoate?
The InChIKey is OUPDYXKTHYRIMP-HDXUUTQWSA-N. The full InChI is InChI=1S/C30H55O8P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-25-30(32)38-28(27-37-39(33,34)35)26-36-29(31)24-22-20-8-6-4-2/h11-12,14-15,28H,3-10,13,16-27H2,1-2H3,(H2,33,34,35)/b12-11-,15-14-.
What are the key properties of (1-octanoyloxy-3-phosphonooxypropan-2-yl) (9Z,12Z)-nonadeca-9,12-dienoate?
(1-octanoyloxy-3-phosphonooxypropan-2-yl) (9Z,12Z)-nonadeca-9,12-dienoate has a molecular weight of 574.74 g/mol, XLogP of 8.11, 27 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-octanoyloxy-3-phosphonooxypropan-2-yl) (9Z,12Z)-nonadeca-9,12-dienoate is sourced from PubChem (CID 138231253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).