(1-hexanoyloxy-3-phosphonooxypropan-2-yl) (Z)-tetradec-9-enoate

C23H43O8P — CID 138244829

IUPAC(1-hexanoyloxy-3-phosphonooxypropan-2-yl) (Z)-tetradec-9-enoate
SMILESCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCC)COP(=O)(O)O
InChIInChI=1S/C23H43O8P/c1-3-5-7-8-9-10-11-12-13-14-16-18-23(25)31-21(20-30-32(26,27)28)19-29-22(24)17-15-6-4-2/h8-9,21H,3-7,10-20H2,1-2H3,(H2,26,27,28)/b9-8-
InChIKeyQKNYZUHPTPBDIO-HJWRWDBZSA-N
MW478.56 g/mol
LogP5.61
Rot. Bonds21

About (1-hexanoyloxy-3-phosphonooxypropan-2-yl) (Z)-tetradec-9-enoate

(1-hexanoyloxy-3-phosphonooxypropan-2-yl) (Z)-tetradec-9-enoate (PubChem CID 138244829) has the molecular formula C23H43O8P and a molecular weight of 478.56 g/mol. Its IUPAC name is (1-hexanoyloxy-3-phosphonooxypropan-2-yl) (Z)-tetradec-9-enoate.

Molecular Properties

Compound Name(1-hexanoyloxy-3-phosphonooxypropan-2-yl) (Z)-tetradec-9-enoate
PubChem CID138244829
Molecular FormulaC23H43O8P
Molecular Weight478.56 g/mol
Exact Mass478.27
IUPAC Name(1-hexanoyloxy-3-phosphonooxypropan-2-yl) (Z)-tetradec-9-enoate
SMILESCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCC)COP(=O)(O)O
InChIInChI=1S/C23H43O8P/c1-3-5-7-8-9-10-11-12-13-14-16-18-23(25)31-21(20-30-32(26,27)28)19-29-22(24)17-15-6-4-2/h8-9,21H,3-7,10-20H2,1-2H3,(H2,26,27,28)/b9-8-
InChIKeyQKNYZUHPTPBDIO-HJWRWDBZSA-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

[(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] (E)-octadec-13-enoate
CID 134763649
[(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 (1-hexanoyloxy-3-phosphonooxypropan-2-yl) (Z)-tetradec-9-enoate?
The IUPAC name of (1-hexanoyloxy-3-phosphonooxypropan-2-yl) (Z)-tetradec-9-enoate (CID 138244829) is (1-hexanoyloxy-3-phosphonooxypropan-2-yl) (Z)-tetradec-9-enoate.
What is the SMILES notation for (1-hexanoyloxy-3-phosphonooxypropan-2-yl) (Z)-tetradec-9-enoate?
The canonical SMILES for (1-hexanoyloxy-3-phosphonooxypropan-2-yl) (Z)-tetradec-9-enoate is CCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCC)COP(=O)(O)O.
What is the InChIKey of (1-hexanoyloxy-3-phosphonooxypropan-2-yl) (Z)-tetradec-9-enoate?
The InChIKey is QKNYZUHPTPBDIO-HJWRWDBZSA-N. The full InChI is InChI=1S/C23H43O8P/c1-3-5-7-8-9-10-11-12-13-14-16-18-23(25)31-21(20-30-32(26,27)28)19-29-22(24)17-15-6-4-2/h8-9,21H,3-7,10-20H2,1-2H3,(H2,26,27,28)/b9-8-.
What are the key properties of (1-hexanoyloxy-3-phosphonooxypropan-2-yl) (Z)-tetradec-9-enoate?
(1-hexanoyloxy-3-phosphonooxypropan-2-yl) (Z)-tetradec-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-hexanoyloxy-3-phosphonooxypropan-2-yl) (Z)-tetradec-9-enoate is sourced from PubChem (CID 138244829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).