(1-hexanoyloxy-3-phosphonooxypropan-2-yl) (9Z,12Z)-heptadeca-9,12-dienoate

C26H47O8P — CID 138145194

IUPAC(1-hexanoyloxy-3-phosphonooxypropan-2-yl) (9Z,12Z)-heptadeca-9,12-dienoate
SMILESCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCC)COP(=O)(O)O
InChIInChI=1S/C26H47O8P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-21-26(28)34-24(23-33-35(29,30)31)22-32-25(27)20-18-6-4-2/h8-9,11-12,24H,3-7,10,13-23H2,1-2H3,(H2,29,30,31)/b9-8-,12-11-
InChIKeyDMZGJPKNGHUQMY-MURFETPASA-N
MW518.63 g/mol
LogP6.55
Rot. Bonds23

About (1-hexanoyloxy-3-phosphonooxypropan-2-yl) (9Z,12Z)-heptadeca-9,12-dienoate

(1-hexanoyloxy-3-phosphonooxypropan-2-yl) (9Z,12Z)-heptadeca-9,12-dienoate (PubChem CID 138145194) has the molecular formula C26H47O8P and a molecular weight of 518.63 g/mol. Its IUPAC name is (1-hexanoyloxy-3-phosphonooxypropan-2-yl) (9Z,12Z)-heptadeca-9,12-dienoate.

Molecular Properties

Compound Name(1-hexanoyloxy-3-phosphonooxypropan-2-yl) (9Z,12Z)-heptadeca-9,12-dienoate
PubChem CID138145194
Molecular FormulaC26H47O8P
Molecular Weight518.63 g/mol
Exact Mass518.30
IUPAC Name(1-hexanoyloxy-3-phosphonooxypropan-2-yl) (9Z,12Z)-heptadeca-9,12-dienoate
SMILESCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCC)COP(=O)(O)O
InChIInChI=1S/C26H47O8P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-21-26(28)34-24(23-33-35(29,30)31)22-32-25(27)20-18-6-4-2/h8-9,11-12,24H,3-7,10,13-23H2,1-2H3,(H2,29,30,31)/b9-8-,12-11-
InChIKeyDMZGJPKNGHUQMY-MURFETPASA-N
XLogP6.55
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.63
LogP ≤ 56.55
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'}

Analyze (1-hexanoyloxy-3-phosphonooxypropan-2-yl) (9Z,12Z)-heptadeca-9,12-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (Z)-tetracos-13-enoate
CID 138295157
[(2R)-2-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropyl] (9E,12E)-heptadeca-9,12-dienoate
CID 134751537
[1-phosphonooxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
CID 138315507
[(2R)-3-phosphonooxy-2-[(E)-tetradec-9-enoyl]oxypropyl] (13E,16E)-docosa-13,16-dienoate
CID 134785249
[(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (6E,9E)-octadeca-6,9-dienoate
CID 134744161
[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (Z)-heptadec-9-enoate
CID 138181771
[(2R)-2-[(E)-octadec-13-enoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate
CID 134735184
[(2R)-2-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropyl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate
CID 134741447
[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (Z)-octadec-9-enoate
CID 25245192
[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-phosphonooxypropyl] docosanoate
CID 138275587
[(2R)-1-pentadecanoyloxy-3-phosphonooxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate
CID 134749416
(1-phosphonooxy-3-undecanoyloxypropan-2-yl) (15Z,18Z)-hexacosa-15,18-dienoate
CID 138174782

Frequently Asked Questions

What is the IUPAC name of (1-hexanoyloxy-3-phosphonooxypropan-2-yl) (9Z,12Z)-heptadeca-9,12-dienoate?
The IUPAC name of (1-hexanoyloxy-3-phosphonooxypropan-2-yl) (9Z,12Z)-heptadeca-9,12-dienoate (CID 138145194) is (1-hexanoyloxy-3-phosphonooxypropan-2-yl) (9Z,12Z)-heptadeca-9,12-dienoate.
What is the SMILES notation for (1-hexanoyloxy-3-phosphonooxypropan-2-yl) (9Z,12Z)-heptadeca-9,12-dienoate?
The canonical SMILES for (1-hexanoyloxy-3-phosphonooxypropan-2-yl) (9Z,12Z)-heptadeca-9,12-dienoate is CCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCC)COP(=O)(O)O.
What is the InChIKey of (1-hexanoyloxy-3-phosphonooxypropan-2-yl) (9Z,12Z)-heptadeca-9,12-dienoate?
The InChIKey is DMZGJPKNGHUQMY-MURFETPASA-N. The full InChI is InChI=1S/C26H47O8P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-21-26(28)34-24(23-33-35(29,30)31)22-32-25(27)20-18-6-4-2/h8-9,11-12,24H,3-7,10,13-23H2,1-2H3,(H2,29,30,31)/b9-8-,12-11-.
What are the key properties of (1-hexanoyloxy-3-phosphonooxypropan-2-yl) (9Z,12Z)-heptadeca-9,12-dienoate?
(1-hexanoyloxy-3-phosphonooxypropan-2-yl) (9Z,12Z)-heptadeca-9,12-dienoate has a molecular weight of 518.63 g/mol, XLogP of 6.55, 23 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hexanoyloxy-3-phosphonooxypropan-2-yl) (9Z,12Z)-heptadeca-9,12-dienoate is sourced from PubChem (CID 138145194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).