(1-pentanoyloxy-3-phosphonooxypropan-2-yl) (Z)-tridec-9-enoate

C21H39O8P — CID 138255275

IUPAC(1-pentanoyloxy-3-phosphonooxypropan-2-yl) (Z)-tridec-9-enoate
SMILESCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCC)COP(=O)(O)O
InChIInChI=1S/C21H39O8P/c1-3-5-7-8-9-10-11-12-13-14-16-21(23)29-19(18-28-30(24,25)26)17-27-20(22)15-6-4-2/h7-8,19H,3-6,9-18H2,1-2H3,(H2,24,25,26)/b8-7-
InChIKeyRQZUPIDFRMJGGI-FPLPWBNLSA-N
MW450.51 g/mol
LogP4.83
Rot. Bonds19

About (1-pentanoyloxy-3-phosphonooxypropan-2-yl) (Z)-tridec-9-enoate

(1-pentanoyloxy-3-phosphonooxypropan-2-yl) (Z)-tridec-9-enoate (PubChem CID 138255275) has the molecular formula C21H39O8P and a molecular weight of 450.51 g/mol. Its IUPAC name is (1-pentanoyloxy-3-phosphonooxypropan-2-yl) (Z)-tridec-9-enoate.

Molecular Properties

Compound Name(1-pentanoyloxy-3-phosphonooxypropan-2-yl) (Z)-tridec-9-enoate
PubChem CID138255275
Molecular FormulaC21H39O8P
Molecular Weight450.51 g/mol
Exact Mass450.24
IUPAC Name(1-pentanoyloxy-3-phosphonooxypropan-2-yl) (Z)-tridec-9-enoate
SMILESCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCC)COP(=O)(O)O
InChIInChI=1S/C21H39O8P/c1-3-5-7-8-9-10-11-12-13-14-16-21(23)29-19(18-28-30(24,25)26)17-27-20(22)15-6-4-2/h7-8,19H,3-6,9-18H2,1-2H3,(H2,24,25,26)/b8-7-
InChIKeyRQZUPIDFRMJGGI-FPLPWBNLSA-N
XLogP4.83
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 54.83
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-nonanoyloxy-3-phosphonooxypropan-2-yl) (Z)-tridec-9-enoate
CID 138247364
(1-pentanoyloxy-3-phosphonooxypropan-2-yl) (Z)-pentadec-9-enoate
CID 138318968
(1-pentanoyloxy-3-phosphonooxypropan-2-yl) (Z)-hexacos-15-enoate
CID 138289307
(1-phosphonooxy-3-tridecanoyloxypropan-2-yl) (Z)-tetracos-13-enoate
CID 138305064
(1-phosphonooxy-3-tridecanoyloxypropan-2-yl) (Z)-hexadec-9-enoate
CID 138217962
[(2R)-1-[(E)-octadec-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (E)-octadec-9-enoate
CID 134738136
[(2R)-1-[(Z)-nonadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] docosanoate
CID 52929097
[2-[(Z)-docos-13-enoyl]oxy-3-phosphonooxypropyl] pentacosanoate
CID 138228087
[2-[(Z)-henicos-11-enoyl]oxy-3-phosphonooxypropyl] pentacosanoate
CID 138276781
(1-octadecanoyloxy-3-phosphonooxypropan-2-yl) (Z)-henicos-11-enoate
CID 138144689
(1-octadec-11-enoyloxy-3-phosphonooxypropan-2-yl) octadecanoate
CID 133021650
[(2R)-2-[(E)-octadec-9-enoyl]oxy-3-phosphonooxypropyl] (Z)-octadec-9-enoate
CID 71312072

Frequently Asked Questions

What is the IUPAC name of (1-pentanoyloxy-3-phosphonooxypropan-2-yl) (Z)-tridec-9-enoate?
The IUPAC name of (1-pentanoyloxy-3-phosphonooxypropan-2-yl) (Z)-tridec-9-enoate (CID 138255275) is (1-pentanoyloxy-3-phosphonooxypropan-2-yl) (Z)-tridec-9-enoate.
What is the SMILES notation for (1-pentanoyloxy-3-phosphonooxypropan-2-yl) (Z)-tridec-9-enoate?
The canonical SMILES for (1-pentanoyloxy-3-phosphonooxypropan-2-yl) (Z)-tridec-9-enoate is CCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCC)COP(=O)(O)O.
What is the InChIKey of (1-pentanoyloxy-3-phosphonooxypropan-2-yl) (Z)-tridec-9-enoate?
The InChIKey is RQZUPIDFRMJGGI-FPLPWBNLSA-N. The full InChI is InChI=1S/C21H39O8P/c1-3-5-7-8-9-10-11-12-13-14-16-21(23)29-19(18-28-30(24,25)26)17-27-20(22)15-6-4-2/h7-8,19H,3-6,9-18H2,1-2H3,(H2,24,25,26)/b8-7-.
What are the key properties of (1-pentanoyloxy-3-phosphonooxypropan-2-yl) (Z)-tridec-9-enoate?
(1-pentanoyloxy-3-phosphonooxypropan-2-yl) (Z)-tridec-9-enoate has a molecular weight of 450.51 g/mol, XLogP of 4.83, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-pentanoyloxy-3-phosphonooxypropan-2-yl) (Z)-tridec-9-enoate is sourced from PubChem (CID 138255275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).