[3-hydroxy-2-[(E)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate

C39H72O5 — CID 12896830

IUPAC[3-hydroxy-2-[(E)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC/C=C/CCCCCCCC
InChIInChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3/b19-17-,20-18+
InChIKeyAFSHUZFNMVJNKX-YAFCTCPESA-N
MW621.00 g/mol
LogP11.51
Rot. Bonds34

About [3-hydroxy-2-[(E)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate

[3-hydroxy-2-[(E)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate (PubChem CID 12896830) has the molecular formula C39H72O5 and a molecular weight of 621.00 g/mol. Its IUPAC name is [3-hydroxy-2-[(E)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[3-hydroxy-2-[(E)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
PubChem CID12896830
Molecular FormulaC39H72O5
Molecular Weight621.00 g/mol
Exact Mass620.54
IUPAC Name[3-hydroxy-2-[(E)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC/C=C/CCCCCCCC
InChIInChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3/b19-17-,20-18+
InChIKeyAFSHUZFNMVJNKX-YAFCTCPESA-N
XLogP11.51
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.00
LogP ≤ 511.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-hydroxy-2-[(E)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate with MolForge

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Related Compounds

[(2S)-1-hydroxy-3-tetradecanoyloxypropan-2-yl] (Z)-hexadec-9-enoate
CID 53477950
[(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] (E)-docos-13-enoate
CID 134736164
[(2S)-3-hydroxy-2-tridecanoyloxypropyl] (E)-octadec-11-enoate
CID 134746886
[(2S)-1-[(E)-heptadec-9-enoyl]oxy-3-hydroxypropan-2-yl] (E)-icos-11-enoate
CID 134726592
[(2S)-1-heptadecanoyloxy-3-hydroxypropan-2-yl] (E)-docos-13-enoate
CID 134760304
[(2S)-1-hydroxy-3-undecanoyloxypropan-2-yl] (E)-octadec-11-enoate
CID 134757492
(1-decanoyloxy-3-hydroxypropan-2-yl) (Z)-hexadec-9-enoate
CID 138207911
[(2S)-2-hexadec-9-enoyloxy-3-hydroxypropyl] tetracos-15-enoate
CID 163011805
(1-heptadecanoyloxy-3-hydroxypropan-2-yl) (Z)-tetracos-13-enoate
CID 138278940
[1-[(Z)-heptadec-9-enoyl]oxy-3-hydroxypropan-2-yl] (Z)-nonadec-9-enoate
CID 138167541
[(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] (E)-octadec-11-enoate
CID 134738103
[(2S)-3-hydroxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (Z)-nonadec-9-enoate
CID 56936300

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-[(E)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
The IUPAC name of [3-hydroxy-2-[(E)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate (CID 12896830) is [3-hydroxy-2-[(E)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [3-hydroxy-2-[(E)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
The canonical SMILES for [3-hydroxy-2-[(E)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC/C=C/CCCCCCCC.
What is the InChIKey of [3-hydroxy-2-[(E)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
The InChIKey is AFSHUZFNMVJNKX-YAFCTCPESA-N. The full InChI is InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3/b19-17-,20-18+.
What are the key properties of [3-hydroxy-2-[(E)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
[3-hydroxy-2-[(E)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate has a molecular weight of 621.00 g/mol, XLogP of 11.51, 34 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-[(E)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 12896830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).