(3-hexadecanoyloxy-2-nonanoyloxypropyl) octadec-9-enoate

C46H86O6 — CID 57369802

IUPAC(3-hexadecanoyloxy-2-nonanoyloxypropyl) octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC
InChIInChI=1S/C46H86O6/c1-4-7-10-13-16-18-20-22-23-25-27-29-31-34-36-39-45(48)51-42-43(52-46(49)40-37-32-15-12-9-6-3)41-50-44(47)38-35-33-30-28-26-24-21-19-17-14-11-8-5-2/h22-23,43H,4-21,24-42H2,1-3H3
InChIKeyODYQLAQPWKTYPI-UHFFFAOYSA-N
MW735.19 g/mol
LogP14.25
Rot. Bonds41

About (3-hexadecanoyloxy-2-nonanoyloxypropyl) octadec-9-enoate

(3-hexadecanoyloxy-2-nonanoyloxypropyl) octadec-9-enoate (PubChem CID 57369802) has the molecular formula C46H86O6 and a molecular weight of 735.19 g/mol. Its IUPAC name is (3-hexadecanoyloxy-2-nonanoyloxypropyl) octadec-9-enoate.

Molecular Properties

Compound Name(3-hexadecanoyloxy-2-nonanoyloxypropyl) octadec-9-enoate
PubChem CID57369802
Molecular FormulaC46H86O6
Molecular Weight735.19 g/mol
Exact Mass734.64
IUPAC Name(3-hexadecanoyloxy-2-nonanoyloxypropyl) octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC
InChIInChI=1S/C46H86O6/c1-4-7-10-13-16-18-20-22-23-25-27-29-31-34-36-39-45(48)51-42-43(52-46(49)40-37-32-15-12-9-6-3)41-50-44(47)38-35-33-30-28-26-24-21-19-17-14-11-8-5-2/h22-23,43H,4-21,24-42H2,1-3H3
InChIKeyODYQLAQPWKTYPI-UHFFFAOYSA-N
XLogP14.25
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.19
LogP ≤ 514.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[2-[(Z)-octadec-11-enoyl]oxy-3-tetradecanoyloxypropyl] (Z)-docos-11-enoate
CID 138169888
2,3-bis[[(Z)-heptadec-9-enoyl]oxy]propyl icosanoate
CID 165301718
[3-[(Z)-hexadec-9-enoyl]oxy-2-octadecanoyloxypropyl] (Z)-triacont-19-enoate
CID 165326944
2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl octatriacontanoate
CID 165246594
[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] octacosanoate
CID 165241185
[(2S)-2-henicosanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] henicosanoate
CID 56936765
[(2S)-3-hexadec-9-enoyloxy-2-octadecanoyloxypropyl] octadecanoate
CID 162822236
2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl (Z)-nonadec-9-enoate
CID 165283427
[2-[(Z)-hexacos-15-enoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] nonacosanoate
CID 165265795
[(2S)-1-[(Z)-docos-13-enoyl]oxy-3-hexadecanoyloxypropan-2-yl] tetracosanoate
CID 131755096
[2-nonadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] nonacosanoate
CID 165212930
[2-[(Z)-heptadec-7-enoyl]oxy-3-hexadecanoyloxypropyl] (Z)-icos-11-enoate
CID 138246700

Frequently Asked Questions

What is the IUPAC name of (3-hexadecanoyloxy-2-nonanoyloxypropyl) octadec-9-enoate?
The IUPAC name of (3-hexadecanoyloxy-2-nonanoyloxypropyl) octadec-9-enoate (CID 57369802) is (3-hexadecanoyloxy-2-nonanoyloxypropyl) octadec-9-enoate.
What is the SMILES notation for (3-hexadecanoyloxy-2-nonanoyloxypropyl) octadec-9-enoate?
The canonical SMILES for (3-hexadecanoyloxy-2-nonanoyloxypropyl) octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC.
What is the InChIKey of (3-hexadecanoyloxy-2-nonanoyloxypropyl) octadec-9-enoate?
The InChIKey is ODYQLAQPWKTYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H86O6/c1-4-7-10-13-16-18-20-22-23-25-27-29-31-34-36-39-45(48)51-42-43(52-46(49)40-37-32-15-12-9-6-3)41-50-44(47)38-35-33-30-28-26-24-21-19-17-14-11-8-5-2/h22-23,43H,4-21,24-42H2,1-3H3.
What are the key properties of (3-hexadecanoyloxy-2-nonanoyloxypropyl) octadec-9-enoate?
(3-hexadecanoyloxy-2-nonanoyloxypropyl) octadec-9-enoate has a molecular weight of 735.19 g/mol, XLogP of 14.25, 41 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hexadecanoyloxy-2-nonanoyloxypropyl) octadec-9-enoate is sourced from PubChem (CID 57369802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).