5-O-heptadecan-9-yl 1-O-[2-[[(Z)-octadec-9-enoxy]carbonyloxymethyl]butyl] pentanedioate

C46H86O7 — CID 177257204

IUPAC5-O-heptadecan-9-yl 1-O-[2-[[(Z)-octadec-9-enoxy]carbonyloxymethyl]butyl] pentanedioate
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)OCC(CC)COC(=O)CCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C46H86O7/c1-5-9-12-15-18-19-20-21-22-23-24-25-26-27-30-33-39-50-46(49)52-41-42(8-4)40-51-44(47)37-34-38-45(48)53-43(35-31-28-16-13-10-6-2)36-32-29-17-14-11-7-3/h21-22,42-43H,5-20,23-41H2,1-4H3/b22-21-
InChIKeyXVPUAYHWWROMCK-DQRAZIAOSA-N
MW751.19 g/mol
LogP14.33
Rot. Bonds40

About 5-O-heptadecan-9-yl 1-O-[2-[[(Z)-octadec-9-enoxy]carbonyloxymethyl]butyl] pentanedioate

5-O-heptadecan-9-yl 1-O-[2-[[(Z)-octadec-9-enoxy]carbonyloxymethyl]butyl] pentanedioate (PubChem CID 177257204) has the molecular formula C46H86O7 and a molecular weight of 751.19 g/mol. Its IUPAC name is 5-O-heptadecan-9-yl 1-O-[2-[[(Z)-octadec-9-enoxy]carbonyloxymethyl]butyl] pentanedioate.

Molecular Properties

Compound Name5-O-heptadecan-9-yl 1-O-[2-[[(Z)-octadec-9-enoxy]carbonyloxymethyl]butyl] pentanedioate
PubChem CID177257204
Molecular FormulaC46H86O7
Molecular Weight751.19 g/mol
Exact Mass750.64
IUPAC Name5-O-heptadecan-9-yl 1-O-[2-[[(Z)-octadec-9-enoxy]carbonyloxymethyl]butyl] pentanedioate
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)OCC(CC)COC(=O)CCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C46H86O7/c1-5-9-12-15-18-19-20-21-22-23-24-25-26-27-30-33-39-50-46(49)52-41-42(8-4)40-51-44(47)37-34-38-45(48)53-43(35-31-28-16-13-10-6-2)36-32-29-17-14-11-7-3/h21-22,42-43H,5-20,23-41H2,1-4H3/b22-21-
InChIKeyXVPUAYHWWROMCK-DQRAZIAOSA-N
XLogP14.33
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds40
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.19
LogP ≤ 514.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze 5-O-heptadecan-9-yl 1-O-[2-[[(Z)-octadec-9-enoxy]carbonyloxymethyl]butyl] pentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[5-[9-[(Z)-octadec-9-enoyl]oxyheptadecanoyloxy]pentoxy]-1-oxoheptadecan-9-yl] (Z)-octadec-9-enoate
CID 101104447
heptadecan-9-yl 4-[2-methyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]carbonyloxypropoxy]carbonyloxybutanoate
CID 177257165
[1-nonanoyloxy-3-[(Z)-tridec-9-enoyl]oxypropan-2-yl] tridecanoate
CID 164507188
[2-[4-[3-(dimethylamino)propoxycarbonyloxy]hexadecanoyloxy]-3-octadec-9-enoyloxypropyl] octadec-9-enoate
CID 123890477
[2-[(Z)-icos-11-enoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] tetratriacontanoate
CID 165291091
[3-[(Z)-heptadec-9-enoyl]oxy-2-pentacosanoyloxypropyl] triacontanoate
CID 165287170
[2-[(Z)-hexadec-9-enoyl]oxy-3-pentadecanoyloxypropyl] tetracosanoate
CID 165252111
[3-pentadecanoyloxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] tetratriacontanoate
CID 165306474
[(2S)-2-[(Z)-heptadec-9-enoyl]oxy-3-hexadecanoyloxypropyl] octadecanoate
CID 99649137
2,3-di(pentadecanoyloxy)propyl (Z)-hexadec-9-enoate
CID 165338796
[(2S)-2-[(Z)-docos-11-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-docos-11-enoate
CID 56936827
[3-hexadecanoyloxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] hentriacontanoate
CID 165237437

Frequently Asked Questions

What is the IUPAC name of 5-O-heptadecan-9-yl 1-O-[2-[[(Z)-octadec-9-enoxy]carbonyloxymethyl]butyl] pentanedioate?
The IUPAC name of 5-O-heptadecan-9-yl 1-O-[2-[[(Z)-octadec-9-enoxy]carbonyloxymethyl]butyl] pentanedioate (CID 177257204) is 5-O-heptadecan-9-yl 1-O-[2-[[(Z)-octadec-9-enoxy]carbonyloxymethyl]butyl] pentanedioate.
What is the SMILES notation for 5-O-heptadecan-9-yl 1-O-[2-[[(Z)-octadec-9-enoxy]carbonyloxymethyl]butyl] pentanedioate?
The canonical SMILES for 5-O-heptadecan-9-yl 1-O-[2-[[(Z)-octadec-9-enoxy]carbonyloxymethyl]butyl] pentanedioate is CCCCCCCC/C=C\CCCCCCCCOC(=O)OCC(CC)COC(=O)CCCC(=O)OC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of 5-O-heptadecan-9-yl 1-O-[2-[[(Z)-octadec-9-enoxy]carbonyloxymethyl]butyl] pentanedioate?
The InChIKey is XVPUAYHWWROMCK-DQRAZIAOSA-N. The full InChI is InChI=1S/C46H86O7/c1-5-9-12-15-18-19-20-21-22-23-24-25-26-27-30-33-39-50-46(49)52-41-42(8-4)40-51-44(47)37-34-38-45(48)53-43(35-31-28-16-13-10-6-2)36-32-29-17-14-11-7-3/h21-22,42-43H,5-20,23-41H2,1-4H3/b22-21-.
What are the key properties of 5-O-heptadecan-9-yl 1-O-[2-[[(Z)-octadec-9-enoxy]carbonyloxymethyl]butyl] pentanedioate?
5-O-heptadecan-9-yl 1-O-[2-[[(Z)-octadec-9-enoxy]carbonyloxymethyl]butyl] pentanedioate has a molecular weight of 751.19 g/mol, XLogP of 14.33, 40 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-heptadecan-9-yl 1-O-[2-[[(Z)-octadec-9-enoxy]carbonyloxymethyl]butyl] pentanedioate is sourced from PubChem (CID 177257204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).