[2-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-pentadec-9-enoate

C39H70O10 — CID 138316270

IUPAC[2-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-pentadec-9-enoate
SMILESCCCCC/C=C\CCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCC/C=C\CCCCC
InChIInChI=1S/C39H70O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-34(41)46-30-32(31-47-39-38(45)37(44)36(43)33(29-40)49-39)48-35(42)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,32-33,36-40,43-45H,3-10,15-31H2,1-2H3/b13-11-,14-12-
InChIKeyZROJAIJPOBTXDM-XSYHWHKQSA-N
MW698.98 g/mol
LogP6.99
Rot. Bonds31

About [2-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-pentadec-9-enoate

[2-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-pentadec-9-enoate (PubChem CID 138316270) has the molecular formula C39H70O10 and a molecular weight of 698.98 g/mol. Its IUPAC name is [2-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-pentadec-9-enoate.

Molecular Properties

Compound Name[2-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-pentadec-9-enoate
PubChem CID138316270
Molecular FormulaC39H70O10
Molecular Weight698.98 g/mol
Exact Mass698.50
IUPAC Name[2-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-pentadec-9-enoate
SMILESCCCCC/C=C\CCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCC/C=C\CCCCC
InChIInChI=1S/C39H70O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-34(41)46-30-32(31-47-39-38(45)37(44)36(43)33(29-40)49-39)48-35(42)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,32-33,36-40,43-45H,3-10,15-31H2,1-2H3/b13-11-,14-12-
InChIKeyZROJAIJPOBTXDM-XSYHWHKQSA-N
XLogP6.99
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds31
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.98
LogP ≤ 56.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[1-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-tetracos-13-enoate
CID 138209108
[(2R)-2-[(E)-octadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] pentacosanoate
CID 134765794
[1-heptadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-icos-11-enoate
CID 138150936
[1-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-henicos-11-enoate
CID 138127442
[(2R)-2-[(E)-icos-11-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-tetracos-15-enoate
CID 134728935
[(2R)-2-heptadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-octadec-6-enoate
CID 134748516
[(2S)-1-[(E)-icos-11-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-docos-13-enoate
CID 134754570
[(2S)-1-[(E)-octadec-7-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-icos-11-enoate
CID 134744974
[(2R)-1-tricosanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-tetracos-15-enoate
CID 134780026
[(2S)-1-[(E)-hexadec-7-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] nonadecanoate
CID 134765829
[1-dodecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-docos-13-enoate
CID 138118228
[1-tridecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-heptadec-9-enoate
CID 138282517

Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-pentadec-9-enoate?
The IUPAC name of [2-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-pentadec-9-enoate (CID 138316270) is [2-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-pentadec-9-enoate.
What is the SMILES notation for [2-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-pentadec-9-enoate?
The canonical SMILES for [2-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-pentadec-9-enoate is CCCCC/C=C\CCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCC/C=C\CCCCC.
What is the InChIKey of [2-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-pentadec-9-enoate?
The InChIKey is ZROJAIJPOBTXDM-XSYHWHKQSA-N. The full InChI is InChI=1S/C39H70O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-34(41)46-30-32(31-47-39-38(45)37(44)36(43)33(29-40)49-39)48-35(42)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,32-33,36-40,43-45H,3-10,15-31H2,1-2H3/b13-11-,14-12-.
What are the key properties of [2-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-pentadec-9-enoate?
[2-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-pentadec-9-enoate has a molecular weight of 698.98 g/mol, XLogP of 6.99, 31 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-pentadec-9-enoate is sourced from PubChem (CID 138316270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).