[3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] octadecanoate

C35H66O5 — CID 138208540

IUPAC[3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] octadecanoate
SMILESCCCC/C=C\CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C35H66O5/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-19-14-12-10-8-6-4-2/h10,12,33,36H,3-9,11,13-32H2,1-2H3/b12-10-
InChIKeyMBRVICKZLSURSE-BENRWUELSA-N
MW566.91 g/mol
LogP10.17
Rot. Bonds31

About [3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] octadecanoate

[3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] octadecanoate (PubChem CID 138208540) has the molecular formula C35H66O5 and a molecular weight of 566.91 g/mol. Its IUPAC name is [3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] octadecanoate.

Molecular Properties

Compound Name[3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] octadecanoate
PubChem CID138208540
Molecular FormulaC35H66O5
Molecular Weight566.91 g/mol
Exact Mass566.49
IUPAC Name[3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] octadecanoate
SMILESCCCC/C=C\CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C35H66O5/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-19-14-12-10-8-6-4-2/h10,12,33,36H,3-9,11,13-32H2,1-2H3/b12-10-
InChIKeyMBRVICKZLSURSE-BENRWUELSA-N
XLogP10.17
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds31
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.91
LogP ≤ 510.17
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'}

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Related Compounds

[(2S)-3-hydroxy-2-tetradec-9-enoyloxypropyl] icos-11-enoate
CID 163084884
[(2S)-3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] hexadecanoate
CID 53478025
[(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] (E)-tetradec-9-enoate
CID 134719236
[1-hydroxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (Z)-pentadec-9-enoate
CID 138131611
[(2S)-1-hydroxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] hexadecanoate
CID 53477975
[(2S)-1-hydroxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] icosanoate
CID 134750720
[(2S)-3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-docos-13-enoate
CID 53478383
[(2S)-1-hydroxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (Z)-hexadec-9-enoate
CID 53477976
[(2S)-1-[(E)-heptadec-9-enoyl]oxy-3-hydroxypropan-2-yl] icosanoate
CID 134754692
(1-hydroxy-3-octanoyloxypropan-2-yl) (Z)-icos-11-enoate
CID 138284743
[(2S)-1-henicosanoyloxy-3-hydroxypropan-2-yl] (E)-docos-13-enoate
CID 134772662
[3-hydroxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] nonadecanoate
CID 138233458

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] octadecanoate?
The IUPAC name of [3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] octadecanoate (CID 138208540) is [3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] octadecanoate.
What is the SMILES notation for [3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] octadecanoate?
The canonical SMILES for [3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] octadecanoate is CCCC/C=C\CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] octadecanoate?
The InChIKey is MBRVICKZLSURSE-BENRWUELSA-N. The full InChI is InChI=1S/C35H66O5/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-19-14-12-10-8-6-4-2/h10,12,33,36H,3-9,11,13-32H2,1-2H3/b12-10-.
What are the key properties of [3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] octadecanoate?
[3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] octadecanoate has a molecular weight of 566.91 g/mol, XLogP of 10.17, 31 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] octadecanoate is sourced from PubChem (CID 138208540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).