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

C23H43O8P — CID 138318968

IUPAC(1-pentanoyloxy-3-phosphonooxypropan-2-yl) (Z)-pentadec-9-enoate
SMILESCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCC)COP(=O)(O)O
InChIInChI=1S/C23H43O8P/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-23(25)31-21(20-30-32(26,27)28)19-29-22(24)17-6-4-2/h9-10,21H,3-8,11-20H2,1-2H3,(H2,26,27,28)/b10-9-
InChIKeyZZTWCIDKGUXNLL-KTKRTIGZSA-N
MW478.56 g/mol
LogP5.61
Rot. Bonds21

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

(1-pentanoyloxy-3-phosphonooxypropan-2-yl) (Z)-pentadec-9-enoate (PubChem CID 138318968) has the molecular formula C23H43O8P and a molecular weight of 478.56 g/mol. Its IUPAC name is (1-pentanoyloxy-3-phosphonooxypropan-2-yl) (Z)-pentadec-9-enoate.

Molecular Properties

Compound Name(1-pentanoyloxy-3-phosphonooxypropan-2-yl) (Z)-pentadec-9-enoate
PubChem CID138318968
Molecular FormulaC23H43O8P
Molecular Weight478.56 g/mol
Exact Mass478.27
IUPAC Name(1-pentanoyloxy-3-phosphonooxypropan-2-yl) (Z)-pentadec-9-enoate
SMILESCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCC)COP(=O)(O)O
InChIInChI=1S/C23H43O8P/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-23(25)31-21(20-30-32(26,27)28)19-29-22(24)17-6-4-2/h9-10,21H,3-8,11-20H2,1-2H3,(H2,26,27,28)/b10-9-
InChIKeyZZTWCIDKGUXNLL-KTKRTIGZSA-N
XLogP5.61
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.56
LogP ≤ 55.61
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-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
[(2R)-2-[(Z)-octadec-9-enoyl]oxy-3-phosphonooxypropyl] docosanoate
CID 52929535
[(2R)-2-[(Z)-octadec-11-enoyl]oxy-3-phosphonooxypropyl] (Z)-icos-11-enoate
CID 131821977
[(2R)-2-[(E)-octadec-7-enoyl]oxy-3-phosphonooxypropyl] tricosanoate
CID 134746381
(1-phosphonooxy-3-tetradecanoyloxypropan-2-yl) (Z)-tetracos-13-enoate
CID 138159754
[(2R)-2-[(Z)-heptadec-9-enoyl]oxy-3-phosphonooxypropyl] (Z)-octadec-9-enoate
CID 52928919

Frequently Asked Questions

What is the IUPAC name of (1-pentanoyloxy-3-phosphonooxypropan-2-yl) (Z)-pentadec-9-enoate?
The IUPAC name of (1-pentanoyloxy-3-phosphonooxypropan-2-yl) (Z)-pentadec-9-enoate (CID 138318968) is (1-pentanoyloxy-3-phosphonooxypropan-2-yl) (Z)-pentadec-9-enoate.
What is the SMILES notation for (1-pentanoyloxy-3-phosphonooxypropan-2-yl) (Z)-pentadec-9-enoate?
The canonical SMILES for (1-pentanoyloxy-3-phosphonooxypropan-2-yl) (Z)-pentadec-9-enoate is CCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCC)COP(=O)(O)O.
What is the InChIKey of (1-pentanoyloxy-3-phosphonooxypropan-2-yl) (Z)-pentadec-9-enoate?
The InChIKey is ZZTWCIDKGUXNLL-KTKRTIGZSA-N. The full InChI is InChI=1S/C23H43O8P/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-23(25)31-21(20-30-32(26,27)28)19-29-22(24)17-6-4-2/h9-10,21H,3-8,11-20H2,1-2H3,(H2,26,27,28)/b10-9-.
What are the key properties of (1-pentanoyloxy-3-phosphonooxypropan-2-yl) (Z)-pentadec-9-enoate?
(1-pentanoyloxy-3-phosphonooxypropan-2-yl) (Z)-pentadec-9-enoate has a molecular weight of 478.56 g/mol, XLogP of 5.61, 21 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)-pentadec-9-enoate is sourced from PubChem (CID 138318968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).