[2-[(Z)-heptadec-9-enoyl]oxy-3-hydroxypropyl] heptacosanoate

C47H90O5 — CID 138219037

IUPAC[2-[(Z)-heptadec-9-enoyl]oxy-3-hydroxypropyl] heptacosanoate
SMILESCCCCCCC/C=C\CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C47H90O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-31-33-35-37-39-41-46(49)51-44-45(43-48)52-47(50)42-40-38-36-34-32-29-18-16-14-12-10-8-6-4-2/h16,18,45,48H,3-15,17,19-44H2,1-2H3/b18-16-
InChIKeyNIMUIWGLBIEHMK-VLGSPTGOSA-N
MW735.23 g/mol
LogP14.85
Rot. Bonds43

About [2-[(Z)-heptadec-9-enoyl]oxy-3-hydroxypropyl] heptacosanoate

[2-[(Z)-heptadec-9-enoyl]oxy-3-hydroxypropyl] heptacosanoate (PubChem CID 138219037) has the molecular formula C47H90O5 and a molecular weight of 735.23 g/mol. Its IUPAC name is [2-[(Z)-heptadec-9-enoyl]oxy-3-hydroxypropyl] heptacosanoate.

Molecular Properties

Compound Name[2-[(Z)-heptadec-9-enoyl]oxy-3-hydroxypropyl] heptacosanoate
PubChem CID138219037
Molecular FormulaC47H90O5
Molecular Weight735.23 g/mol
Exact Mass734.68
IUPAC Name[2-[(Z)-heptadec-9-enoyl]oxy-3-hydroxypropyl] heptacosanoate
SMILESCCCCCCC/C=C\CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C47H90O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-31-33-35-37-39-41-46(49)51-44-45(43-48)52-47(50)42-40-38-36-34-32-29-18-16-14-12-10-8-6-4-2/h16,18,45,48H,3-15,17,19-44H2,1-2H3/b18-16-
InChIKeyNIMUIWGLBIEHMK-VLGSPTGOSA-N
XLogP14.85
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds43
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.23
LogP ≤ 514.85
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 [2-[(Z)-heptadec-9-enoyl]oxy-3-hydroxypropyl] heptacosanoate 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 [2-[(Z)-heptadec-9-enoyl]oxy-3-hydroxypropyl] heptacosanoate?
The IUPAC name of [2-[(Z)-heptadec-9-enoyl]oxy-3-hydroxypropyl] heptacosanoate (CID 138219037) is [2-[(Z)-heptadec-9-enoyl]oxy-3-hydroxypropyl] heptacosanoate.
What is the SMILES notation for [2-[(Z)-heptadec-9-enoyl]oxy-3-hydroxypropyl] heptacosanoate?
The canonical SMILES for [2-[(Z)-heptadec-9-enoyl]oxy-3-hydroxypropyl] heptacosanoate is CCCCCCC/C=C\CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [2-[(Z)-heptadec-9-enoyl]oxy-3-hydroxypropyl] heptacosanoate?
The InChIKey is NIMUIWGLBIEHMK-VLGSPTGOSA-N. The full InChI is InChI=1S/C47H90O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-31-33-35-37-39-41-46(49)51-44-45(43-48)52-47(50)42-40-38-36-34-32-29-18-16-14-12-10-8-6-4-2/h16,18,45,48H,3-15,17,19-44H2,1-2H3/b18-16-.
What are the key properties of [2-[(Z)-heptadec-9-enoyl]oxy-3-hydroxypropyl] heptacosanoate?
[2-[(Z)-heptadec-9-enoyl]oxy-3-hydroxypropyl] heptacosanoate has a molecular weight of 735.23 g/mol, XLogP of 14.85, 43 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-heptadec-9-enoyl]oxy-3-hydroxypropyl] heptacosanoate is sourced from PubChem (CID 138219037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).