1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 10-O-[2,6-dimethyl-4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] 3-methyldecanedioate;1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 10-O-[4-(hydroxymethyl)-2,6-dimethylphenyl] 3-methyldecanedioate;(4-nitrophenyl) carbonochloridate

C132H207ClN2O26 — CID 164960192

IUPAC1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 10-O-[2,6-dimethyl-4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] 3-methyldecanedioate;1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 10-O-[4-(hydroxymethyl)-2,6-dimethylphenyl] 3-methyldecanedioate;(4-nitrophenyl) carbonochloridate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CC(C)CCCCCCC(=O)Oc1c(C)cc(CO)cc1C.CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CC(C)CCCCCCC(=O)Oc1c(C)cc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1C.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C66H103NO13.C59H100O9.C7H4ClNO4/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-37-41-61(68)75-52-60(53-76-62(69)42-38-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)78-64(71)48-54(3)40-36-34-35-39-43-63(70)80-65-55(4)49-57(50-56(65)5)51-77-66(72)79-59-46-44-58(45-47-59)67(73)74;1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-37-41-55(61)65-48-54(49-66-56(62)42-38-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)67-58(64)44-50(3)40-36-34-35-39-43-57(63)68-59-51(4)45-53(47-60)46-52(59)5;8-7(10)13-6-3-1-5(2-4-6)9(11)12/h20-23,44-47,49-50,54,60H,6-19,24-43,48,51-53H2,1-5H3;20-23,45-46,50,54,60H,6-19,24-44,47-49H2,1-5H3;1-4H/b2*22-20-,23-21-;
InChIKeyBSRMOYAKJITWKI-OJCHPHDYSA-N
MW2273.55 g/mol
LogP36.75
Rot. Bonds97

About 1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 10-O-[2,6-dimethyl-4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] 3-methyldecanedioate;1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 10-O-[4-(hydroxymethyl)-2,6-dimethylphenyl] 3-methyldecanedioate;(4-nitrophenyl) carbonochloridate

1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 10-O-[2,6-dimethyl-4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] 3-methyldecanedioate;1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 10-O-[4-(hydroxymethyl)-2,6-dimethylphenyl] 3-methyldecanedioate;(4-nitrophenyl) carbonochloridate (PubChem CID 164960192) has the molecular formula C132H207ClN2O26 and a molecular weight of 2273.55 g/mol. Its IUPAC name is 1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 10-O-[2,6-dimethyl-4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] 3-methyldecanedioate;1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 10-O-[4-(hydroxymethyl)-2,6-dimethylphenyl] 3-methyldecanedioate;(4-nitrophenyl) carbonochloridate.

Molecular Properties

Compound Name1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 10-O-[2,6-dimethyl-4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] 3-methyldecanedioate;1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 10-O-[4-(hydroxymethyl)-2,6-dimethylphenyl] 3-methyldecanedioate;(4-nitrophenyl) carbonochloridate
PubChem CID164960192
Molecular FormulaC132H207ClN2O26
Molecular Weight2273.55 g/mol
Exact Mass2271.46
IUPAC Name1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 10-O-[2,6-dimethyl-4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] 3-methyldecanedioate;1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 10-O-[4-(hydroxymethyl)-2,6-dimethylphenyl] 3-methyldecanedioate;(4-nitrophenyl) carbonochloridate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CC(C)CCCCCCC(=O)Oc1c(C)cc(CO)cc1C.CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CC(C)CCCCCCC(=O)Oc1c(C)cc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1C.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C66H103NO13.C59H100O9.C7H4ClNO4/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-37-41-61(68)75-52-60(53-76-62(69)42-38-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)78-64(71)48-54(3)40-36-34-35-39-43-63(70)80-65-55(4)49-57(50-56(65)5)51-77-66(72)79-59-46-44-58(45-47-59)67(73)74;1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-37-41-55(61)65-48-54(49-66-56(62)42-38-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)67-58(64)44-50(3)40-36-34-35-39-43-57(63)68-59-51(4)45-53(47-60)46-52(59)5;8-7(10)13-6-3-1-5(2-4-6)9(11)12/h20-23,44-47,49-50,54,60H,6-19,24-43,48,51-53H2,1-5H3;20-23,45-46,50,54,60H,6-19,24-44,47-49H2,1-5H3;1-4H/b2*22-20-,23-21-;
InChIKeyBSRMOYAKJITWKI-OJCHPHDYSA-N
XLogP36.75
TPSA378.74 Ų
H-Bond Donors1
H-Bond Acceptors26
Rotatable Bonds97
Heavy Atoms161
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002273.55
LogP ≤ 536.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 10-O-[2,6-dimethyl-4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] 3-methyldecanedioate;1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 10-O-[4-(hydroxymethyl)-2,6-dimethylphenyl] 3-methyldecanedioate;(4-nitrophenyl) carbonochloridate 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

[9-heptadecan-9-yloxy-2-[(4-nitrophenoxy)carbonyloxymethyl]-9-oxononyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 172607810
2-butyloctyl 10-(4-nitrophenoxy)carbonyloxyicosanoate
CID 156752967
2-butyloctyl 10-(4-nitrophenoxy)carbonyloxyhexadecanoate
CID 155368708
10-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yloxy]-3,8-dimethyl-10-oxodecanoic acid
CID 162463094
[1-butanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate
CID 146265575
[(2R)-1-[(Z)-heptadec-9-enoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate
CID 56939770
[1-[(17Z,20Z)-octacosa-17,20-dienoyl]oxy-3-pentadecanoyloxypropan-2-yl] octacosanoate
CID 165334258
[3-nonadecanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate
CID 165308113
[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] (Z)-hexacos-15-enoate
CID 165277897
[3-icosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate
CID 165336879
[(2S)-2-[(11E,14E)-icosa-11,14-dienoyl]oxy-3-[(E)-icos-11-enoyl]oxypropyl] henicosanoate
CID 134744164
[(2S)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-icos-11-enoate
CID 131761225

Frequently Asked Questions

What is the IUPAC name of 1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 10-O-[2,6-dimethyl-4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] 3-methyldecanedioate;1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 10-O-[4-(hydroxymethyl)-2,6-dimethylphenyl] 3-methyldecanedioate;(4-nitrophenyl) carbonochloridate?
The IUPAC name of 1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 10-O-[2,6-dimethyl-4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] 3-methyldecanedioate;1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 10-O-[4-(hydroxymethyl)-2,6-dimethylphenyl] 3-methyldecanedioate;(4-nitrophenyl) carbonochloridate (CID 164960192) is 1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 10-O-[2,6-dimethyl-4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] 3-methyldecanedioate;1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 10-O-[4-(hydroxymethyl)-2,6-dimethylphenyl] 3-methyldecanedioate;(4-nitrophenyl) carbonochloridate.
What is the SMILES notation for 1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 10-O-[2,6-dimethyl-4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] 3-methyldecanedioate;1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 10-O-[4-(hydroxymethyl)-2,6-dimethylphenyl] 3-methyldecanedioate;(4-nitrophenyl) carbonochloridate?
The canonical SMILES for 1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 10-O-[2,6-dimethyl-4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] 3-methyldecanedioate;1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 10-O-[4-(hydroxymethyl)-2,6-dimethylphenyl] 3-methyldecanedioate;(4-nitrophenyl) carbonochloridate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CC(C)CCCCCCC(=O)Oc1c(C)cc(CO)cc1C.CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CC(C)CCCCCCC(=O)Oc1c(C)cc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1C.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 10-O-[2,6-dimethyl-4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] 3-methyldecanedioate;1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 10-O-[4-(hydroxymethyl)-2,6-dimethylphenyl] 3-methyldecanedioate;(4-nitrophenyl) carbonochloridate?
The InChIKey is BSRMOYAKJITWKI-OJCHPHDYSA-N. The full InChI is InChI=1S/C66H103NO13.C59H100O9.C7H4ClNO4/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-37-41-61(68)75-52-60(53-76-62(69)42-38-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)78-64(71)48-54(3)40-36-34-35-39-43-63(70)80-65-55(4)49-57(50-56(65)5)51-77-66(72)79-59-46-44-58(45-47-59)67(73)74;1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-37-41-55(61)65-48-54(49-66-56(62)42-38-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)67-58(64)44-50(3)40-36-34-35-39-43-57(63)68-59-51(4)45-53(47-60)46-52(59)5;8-7(10)13-6-3-1-5(2-4-6)9(11)12/h20-23,44-47,49-50,54,60H,6-19,24-43,48,51-53H2,1-5H3;20-23,45-46,50,54,60H,6-19,24-44,47-49H2,1-5H3;1-4H/b2*22-20-,23-21-;.
What are the key properties of 1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 10-O-[2,6-dimethyl-4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] 3-methyldecanedioate;1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 10-O-[4-(hydroxymethyl)-2,6-dimethylphenyl] 3-methyldecanedioate;(4-nitrophenyl) carbonochloridate?
1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 10-O-[2,6-dimethyl-4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] 3-methyldecanedioate;1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 10-O-[4-(hydroxymethyl)-2,6-dimethylphenyl] 3-methyldecanedioate;(4-nitrophenyl) carbonochloridate has a molecular weight of 2273.55 g/mol, XLogP of 36.75, 97 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 10-O-[2,6-dimethyl-4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] 3-methyldecanedioate;1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 10-O-[4-(hydroxymethyl)-2,6-dimethylphenyl] 3-methyldecanedioate;(4-nitrophenyl) carbonochloridate is sourced from PubChem (CID 164960192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).