[(2S)-1-hydroxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] hexadecanoate

C33H62O5 — CID 53477975

IUPAC[(2S)-1-hydroxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] hexadecanoate
SMILESCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C33H62O5/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-33(36)38-31(29-34)30-37-32(35)27-25-23-21-19-17-14-12-10-8-6-4-2/h10,12,31,34H,3-9,11,13-30H2,1-2H3/b12-10-/t31-/m0/s1
InChIKeyYDFMMWFTBDJBLR-DDNKTQICSA-N
MW538.85 g/mol
LogP9.39
Rot. Bonds29

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

[(2S)-1-hydroxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] hexadecanoate (PubChem CID 53477975) has the molecular formula C33H62O5 and a molecular weight of 538.85 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] hexadecanoate.

Molecular Properties

Compound Name[(2S)-1-hydroxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] hexadecanoate
PubChem CID53477975
Molecular FormulaC33H62O5
Molecular Weight538.85 g/mol
Exact Mass538.46
IUPAC Name[(2S)-1-hydroxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] hexadecanoate
SMILESCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C33H62O5/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-33(36)38-31(29-34)30-37-32(35)27-25-23-21-19-17-14-12-10-8-6-4-2/h10,12,31,34H,3-9,11,13-30H2,1-2H3/b12-10-/t31-/m0/s1
InChIKeyYDFMMWFTBDJBLR-DDNKTQICSA-N
XLogP9.39
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds29
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.85
LogP ≤ 59.39
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-[(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 [(2S)-1-hydroxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] hexadecanoate?
The IUPAC name of [(2S)-1-hydroxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] hexadecanoate (CID 53477975) is [(2S)-1-hydroxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] hexadecanoate.
What is the SMILES notation for [(2S)-1-hydroxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] hexadecanoate?
The canonical SMILES for [(2S)-1-hydroxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] hexadecanoate is CCCC/C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(2S)-1-hydroxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] hexadecanoate?
The InChIKey is YDFMMWFTBDJBLR-DDNKTQICSA-N. The full InChI is InChI=1S/C33H62O5/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-33(36)38-31(29-34)30-37-32(35)27-25-23-21-19-17-14-12-10-8-6-4-2/h10,12,31,34H,3-9,11,13-30H2,1-2H3/b12-10-/t31-/m0/s1.
What are the key properties of [(2S)-1-hydroxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] hexadecanoate?
[(2S)-1-hydroxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] hexadecanoate has a molecular weight of 538.85 g/mol, XLogP of 9.39, 29 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-hydroxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] hexadecanoate is sourced from PubChem (CID 53477975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).