[(2S)-1-hydroxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] icosanoate

C37H70O5 — CID 134750720

IUPAC[(2S)-1-hydroxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] icosanoate
SMILESCCCC/C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C37H70O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-14-12-10-8-6-4-2/h10,12,35,38H,3-9,11,13-34H2,1-2H3/b12-10+/t35-/m0/s1
InChIKeyMTIPZYJQFUTOHS-ATFBLTJTSA-N
MW594.96 g/mol
LogP10.95
Rot. Bonds33

About [(2S)-1-hydroxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] icosanoate

[(2S)-1-hydroxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] icosanoate (PubChem CID 134750720) has the molecular formula C37H70O5 and a molecular weight of 594.96 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] icosanoate.

Molecular Properties

Compound Name[(2S)-1-hydroxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] icosanoate
PubChem CID134750720
Molecular FormulaC37H70O5
Molecular Weight594.96 g/mol
Exact Mass594.52
IUPAC Name[(2S)-1-hydroxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] icosanoate
SMILESCCCC/C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C37H70O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-14-12-10-8-6-4-2/h10,12,35,38H,3-9,11,13-34H2,1-2H3/b12-10+/t35-/m0/s1
InChIKeyMTIPZYJQFUTOHS-ATFBLTJTSA-N
XLogP10.95
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds33
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.96
LogP ≤ 510.95
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
[3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] octadecanoate
CID 138208540
[(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)-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 [(2S)-1-hydroxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] icosanoate?
The IUPAC name of [(2S)-1-hydroxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] icosanoate (CID 134750720) is [(2S)-1-hydroxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] icosanoate.
What is the SMILES notation for [(2S)-1-hydroxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] icosanoate?
The canonical SMILES for [(2S)-1-hydroxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] icosanoate is CCCC/C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2S)-1-hydroxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] icosanoate?
The InChIKey is MTIPZYJQFUTOHS-ATFBLTJTSA-N. The full InChI is InChI=1S/C37H70O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-14-12-10-8-6-4-2/h10,12,35,38H,3-9,11,13-34H2,1-2H3/b12-10+/t35-/m0/s1.
What are the key properties of [(2S)-1-hydroxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] icosanoate?
[(2S)-1-hydroxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] icosanoate has a molecular weight of 594.96 g/mol, XLogP of 10.95, 33 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-hydroxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] icosanoate is sourced from PubChem (CID 134750720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).