[9-heptadecan-9-yloxy-2-[(4-nitrophenoxy)carbonyloxymethyl]-9-oxononyl] (9Z,12Z)-octadeca-9,12-dienoate

C52H87NO9 — CID 172607810

IUPAC[9-heptadecan-9-yloxy-2-[(4-nitrophenoxy)carbonyloxymethyl]-9-oxononyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(CCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)COC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C52H87NO9/c1-4-7-10-13-16-17-18-19-20-21-22-23-24-27-33-38-50(54)59-44-46(45-60-52(56)62-49-42-40-47(41-43-49)53(57)58)35-30-28-29-34-39-51(55)61-48(36-31-25-14-11-8-5-2)37-32-26-15-12-9-6-3/h16-17,19-20,40-43,46,48H,4-15,18,21-39,44-45H2,1-3H3/b17-16-,20-19-
InChIKeyJPNWSZVNIFJMOF-LTXDKZCQSA-N
MW870.27 g/mol
LogP15.84
Rot. Bonds42

About [9-heptadecan-9-yloxy-2-[(4-nitrophenoxy)carbonyloxymethyl]-9-oxononyl] (9Z,12Z)-octadeca-9,12-dienoate

[9-heptadecan-9-yloxy-2-[(4-nitrophenoxy)carbonyloxymethyl]-9-oxononyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 172607810) has the molecular formula C52H87NO9 and a molecular weight of 870.27 g/mol. Its IUPAC name is [9-heptadecan-9-yloxy-2-[(4-nitrophenoxy)carbonyloxymethyl]-9-oxononyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[9-heptadecan-9-yloxy-2-[(4-nitrophenoxy)carbonyloxymethyl]-9-oxononyl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID172607810
Molecular FormulaC52H87NO9
Molecular Weight870.27 g/mol
Exact Mass869.64
IUPAC Name[9-heptadecan-9-yloxy-2-[(4-nitrophenoxy)carbonyloxymethyl]-9-oxononyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(CCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)COC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C52H87NO9/c1-4-7-10-13-16-17-18-19-20-21-22-23-24-27-33-38-50(54)59-44-46(45-60-52(56)62-49-42-40-47(41-43-49)53(57)58)35-30-28-29-34-39-51(55)61-48(36-31-25-14-11-8-5-2)37-32-26-15-12-9-6-3/h16-17,19-20,40-43,46,48H,4-15,18,21-39,44-45H2,1-3H3/b17-16-,20-19-
InChIKeyJPNWSZVNIFJMOF-LTXDKZCQSA-N
XLogP15.84
TPSA131.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds42
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.27
LogP ≤ 515.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-butyloctyl 10-(4-nitrophenoxy)carbonyloxyicosanoate
CID 156752967
2-butyloctyl 10-(4-nitrophenoxy)carbonyloxyhexadecanoate
CID 155368708
2-butyloctyl 5-(4-nitrophenoxy)carbonyloxydodecanoate
CID 164938717
henicosan-11-yl (4-nitrophenyl) carbonate
CID 177314956
[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] (Z)-octadec-9-enoate
CID 165284183
[2-[(Z)-heptadec-9-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] hentriacontanoate
CID 165209540
[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] tritriacontanoate
CID 165191492
[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (22Z,25Z,28Z)-hexatriaconta-22,25,28-trienoate
CID 165319471
[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-hexadecanoyloxypropyl] octatriacontanoate
CID 165226610
[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-hexadecanoyloxypropyl] (21Z,24Z)-dotriaconta-21,24-dienoate
CID 165314415
[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(17Z,20Z)-octacosa-17,20-dienoyl]oxypropyl] (19Z,22Z)-triaconta-19,22-dienoate
CID 165302321
[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] tetracosanoate
CID 165203855

Frequently Asked Questions

What is the IUPAC name of [9-heptadecan-9-yloxy-2-[(4-nitrophenoxy)carbonyloxymethyl]-9-oxononyl] (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [9-heptadecan-9-yloxy-2-[(4-nitrophenoxy)carbonyloxymethyl]-9-oxononyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 172607810) is [9-heptadecan-9-yloxy-2-[(4-nitrophenoxy)carbonyloxymethyl]-9-oxononyl] (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [9-heptadecan-9-yloxy-2-[(4-nitrophenoxy)carbonyloxymethyl]-9-oxononyl] (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [9-heptadecan-9-yloxy-2-[(4-nitrophenoxy)carbonyloxymethyl]-9-oxononyl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(CCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)COC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [9-heptadecan-9-yloxy-2-[(4-nitrophenoxy)carbonyloxymethyl]-9-oxononyl] (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is JPNWSZVNIFJMOF-LTXDKZCQSA-N. The full InChI is InChI=1S/C52H87NO9/c1-4-7-10-13-16-17-18-19-20-21-22-23-24-27-33-38-50(54)59-44-46(45-60-52(56)62-49-42-40-47(41-43-49)53(57)58)35-30-28-29-34-39-51(55)61-48(36-31-25-14-11-8-5-2)37-32-26-15-12-9-6-3/h16-17,19-20,40-43,46,48H,4-15,18,21-39,44-45H2,1-3H3/b17-16-,20-19-.
What are the key properties of [9-heptadecan-9-yloxy-2-[(4-nitrophenoxy)carbonyloxymethyl]-9-oxononyl] (9Z,12Z)-octadeca-9,12-dienoate?
[9-heptadecan-9-yloxy-2-[(4-nitrophenoxy)carbonyloxymethyl]-9-oxononyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 870.27 g/mol, XLogP of 15.84, 42 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [9-heptadecan-9-yloxy-2-[(4-nitrophenoxy)carbonyloxymethyl]-9-oxononyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 172607810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).