9-O-[2-[4-(dimethylamino)butanoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 1-O-(2-hexyldecyl) nonanedioate

C52H95NO8 — CID 175901714

IUPAC9-O-[2-[4-(dimethylamino)butanoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 1-O-(2-hexyldecyl) nonanedioate
SMILESCCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC(=O)OCC(CCCCCC)CCCCCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C52H95NO8/c1-6-9-12-15-17-18-19-20-21-22-23-24-25-28-33-40-50(55)59-45-48(61-52(57)42-36-43-53(4)5)46-60-51(56)41-35-30-26-29-34-39-49(54)58-44-47(37-31-14-11-8-3)38-32-27-16-13-10-7-2/h17-18,20-21,47-48H,6-16,19,22-46H2,1-5H3/b18-17+,21-20+
InChIKeyOPKSBPXBGTVMON-MAGUTPBXSA-N
MW862.33 g/mol
LogP13.75
Rot. Bonds45

About 9-O-[2-[4-(dimethylamino)butanoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 1-O-(2-hexyldecyl) nonanedioate

9-O-[2-[4-(dimethylamino)butanoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 1-O-(2-hexyldecyl) nonanedioate (PubChem CID 175901714) has the molecular formula C52H95NO8 and a molecular weight of 862.33 g/mol. Its IUPAC name is 9-O-[2-[4-(dimethylamino)butanoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 1-O-(2-hexyldecyl) nonanedioate.

Molecular Properties

Compound Name9-O-[2-[4-(dimethylamino)butanoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 1-O-(2-hexyldecyl) nonanedioate
PubChem CID175901714
Molecular FormulaC52H95NO8
Molecular Weight862.33 g/mol
Exact Mass861.71
IUPAC Name9-O-[2-[4-(dimethylamino)butanoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 1-O-(2-hexyldecyl) nonanedioate
SMILESCCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC(=O)OCC(CCCCCC)CCCCCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C52H95NO8/c1-6-9-12-15-17-18-19-20-21-22-23-24-25-28-33-40-50(55)59-45-48(61-52(57)42-36-43-53(4)5)46-60-51(56)41-35-30-26-29-34-39-49(54)58-44-47(37-31-14-11-8-3)38-32-27-16-13-10-7-2/h17-18,20-21,47-48H,6-16,19,22-46H2,1-5H3/b18-17+,21-20+
InChIKeyOPKSBPXBGTVMON-MAGUTPBXSA-N
XLogP13.75
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds45
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.33
LogP ≤ 513.75
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'}

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Related Compounds

1-O-[2-[4-(dimethylamino)butanoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 7-O-heptadecan-9-yl heptanedioate
CID 175901869
[(2R)-3-[4-(dimethylamino)butanoyloxy]-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate
CID 164815641
[(12Z,15Z)-3-[4-(dimethylamino)butanoyloxy]henicosa-12,15-dienyl] 7-hexyltridecanoate
CID 118168896
ethyl 8-[4-(dimethylamino)butanoyloxy]heptacosa-18,21-dienoate
CID 123151918
[5-(dimethylamino)-2-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate
CID 122429890
2-nonyldodecyl 8-[4-(dimethylamino)butanoyloxy]pentadecanoate
CID 171659230
[3-heptadecanoyloxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (Z)-dotriacont-21-enoate
CID 165303009
[(2S)-2,3-di(pentadecanoyloxy)propyl] (11Z,14Z)-icosa-11,14-dienoate
CID 131754139
[(2R)-2-heptadecanoyloxy-3-pentadecanoyloxypropyl] (11Z,14Z)-icosa-11,14-dienoate
CID 56938854
[(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate
CID 131763748
2,3-bis[[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxy]propyl (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate
CID 165323136
[(2R)-3-octadecanoyloxy-2-[(E)-octadec-11-enoyl]oxypropyl] (8E,11E,14E)-icosa-8,11,14-trienoate
CID 134723991

Frequently Asked Questions

What is the IUPAC name of 9-O-[2-[4-(dimethylamino)butanoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 1-O-(2-hexyldecyl) nonanedioate?
The IUPAC name of 9-O-[2-[4-(dimethylamino)butanoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 1-O-(2-hexyldecyl) nonanedioate (CID 175901714) is 9-O-[2-[4-(dimethylamino)butanoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 1-O-(2-hexyldecyl) nonanedioate.
What is the SMILES notation for 9-O-[2-[4-(dimethylamino)butanoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 1-O-(2-hexyldecyl) nonanedioate?
The canonical SMILES for 9-O-[2-[4-(dimethylamino)butanoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 1-O-(2-hexyldecyl) nonanedioate is CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC(=O)OCC(CCCCCC)CCCCCCCC)OC(=O)CCCN(C)C.
What is the InChIKey of 9-O-[2-[4-(dimethylamino)butanoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 1-O-(2-hexyldecyl) nonanedioate?
The InChIKey is OPKSBPXBGTVMON-MAGUTPBXSA-N. The full InChI is InChI=1S/C52H95NO8/c1-6-9-12-15-17-18-19-20-21-22-23-24-25-28-33-40-50(55)59-45-48(61-52(57)42-36-43-53(4)5)46-60-51(56)41-35-30-26-29-34-39-49(54)58-44-47(37-31-14-11-8-3)38-32-27-16-13-10-7-2/h17-18,20-21,47-48H,6-16,19,22-46H2,1-5H3/b18-17+,21-20+.
What are the key properties of 9-O-[2-[4-(dimethylamino)butanoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 1-O-(2-hexyldecyl) nonanedioate?
9-O-[2-[4-(dimethylamino)butanoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 1-O-(2-hexyldecyl) nonanedioate has a molecular weight of 862.33 g/mol, XLogP of 13.75, 45 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-O-[2-[4-(dimethylamino)butanoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 1-O-(2-hexyldecyl) nonanedioate is sourced from PubChem (CID 175901714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).