[2-[4-[(1-methylpyrrolidin-2-yl)methylcarbamoyloxy]tetradecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate

C60H106N2O8 — CID 146663865

IUPAC[2-[4-[(1-methylpyrrolidin-2-yl)methylcarbamoyloxy]tetradecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCC(CCCCCCCCCC)OC(=O)NCC1CCCN1C
InChIInChI=1S/C60H106N2O8/c1-5-8-11-14-17-20-22-24-26-28-30-32-35-38-41-46-57(63)67-52-56(53-68-58(64)47-42-39-36-33-31-29-27-25-23-21-18-15-12-9-6-2)69-59(65)49-48-55(45-40-37-34-19-16-13-10-7-3)70-60(66)61-51-54-44-43-50-62(54)4/h17-18,20-21,24-27,54-56H,5-16,19,22-23,28-53H2,1-4H3,(H,61,66)/b20-17-,21-18-,26-24-,27-25-
InChIKeyKYNLNJZKJJWCIB-PGKLZTFVSA-N
MW983.51 g/mol
LogP16.11
Rot. Bonds48

About [2-[4-[(1-methylpyrrolidin-2-yl)methylcarbamoyloxy]tetradecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate

[2-[4-[(1-methylpyrrolidin-2-yl)methylcarbamoyloxy]tetradecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 146663865) has the molecular formula C60H106N2O8 and a molecular weight of 983.51 g/mol. Its IUPAC name is [2-[4-[(1-methylpyrrolidin-2-yl)methylcarbamoyloxy]tetradecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[2-[4-[(1-methylpyrrolidin-2-yl)methylcarbamoyloxy]tetradecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID146663865
Molecular FormulaC60H106N2O8
Molecular Weight983.51 g/mol
Exact Mass982.79
IUPAC Name[2-[4-[(1-methylpyrrolidin-2-yl)methylcarbamoyloxy]tetradecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCC(CCCCCCCCCC)OC(=O)NCC1CCCN1C
InChIInChI=1S/C60H106N2O8/c1-5-8-11-14-17-20-22-24-26-28-30-32-35-38-41-46-57(63)67-52-56(53-68-58(64)47-42-39-36-33-31-29-27-25-23-21-18-15-12-9-6-2)69-59(65)49-48-55(45-40-37-34-19-16-13-10-7-3)70-60(66)61-51-54-44-43-50-62(54)4/h17-18,20-21,24-27,54-56H,5-16,19,22-23,28-53H2,1-4H3,(H,61,66)/b20-17-,21-18-,26-24-,27-25-
InChIKeyKYNLNJZKJJWCIB-PGKLZTFVSA-N
XLogP16.11
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds48
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500983.51
LogP ≤ 516.11
H-Bond Donors ≤ 51
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'}

Analyze [2-[4-[(1-methylpyrrolidin-2-yl)methylcarbamoyloxy]tetradecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate 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

[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(4R)-4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 146663836
1,3-dihydroxypropan-2-yl 4-[(1-methylpyrrolidin-2-yl)methylcarbamoyloxy]hexadecanoate
CID 175155404
[2-[4-[2-(azetidin-1-yl)ethylcarbamoyloxy]dodecanoyloxy]-3-[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 146664192
[2-heptadecanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (Z)-octatriacont-27-enoate
CID 165209626
[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] (11Z,14Z)-henicosa-11,14-dienoate
CID 165250481
[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] tritriacontanoate
CID 165315728
[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] nonadecanoate
CID 165228726
[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] nonacosanoate
CID 165241549
[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
CID 165205317
[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] (27Z,30Z)-octatriaconta-27,30-dienoate
CID 165238730
[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

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(1-methylpyrrolidin-2-yl)methylcarbamoyloxy]tetradecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [2-[4-[(1-methylpyrrolidin-2-yl)methylcarbamoyloxy]tetradecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 146663865) is [2-[4-[(1-methylpyrrolidin-2-yl)methylcarbamoyloxy]tetradecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [2-[4-[(1-methylpyrrolidin-2-yl)methylcarbamoyloxy]tetradecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [2-[4-[(1-methylpyrrolidin-2-yl)methylcarbamoyloxy]tetradecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCC(CCCCCCCCCC)OC(=O)NCC1CCCN1C.
What is the InChIKey of [2-[4-[(1-methylpyrrolidin-2-yl)methylcarbamoyloxy]tetradecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is KYNLNJZKJJWCIB-PGKLZTFVSA-N. The full InChI is InChI=1S/C60H106N2O8/c1-5-8-11-14-17-20-22-24-26-28-30-32-35-38-41-46-57(63)67-52-56(53-68-58(64)47-42-39-36-33-31-29-27-25-23-21-18-15-12-9-6-2)69-59(65)49-48-55(45-40-37-34-19-16-13-10-7-3)70-60(66)61-51-54-44-43-50-62(54)4/h17-18,20-21,24-27,54-56H,5-16,19,22-23,28-53H2,1-4H3,(H,61,66)/b20-17-,21-18-,26-24-,27-25-.
What are the key properties of [2-[4-[(1-methylpyrrolidin-2-yl)methylcarbamoyloxy]tetradecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?
[2-[4-[(1-methylpyrrolidin-2-yl)methylcarbamoyloxy]tetradecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 983.51 g/mol, XLogP of 16.11, 48 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(1-methylpyrrolidin-2-yl)methylcarbamoyloxy]tetradecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 146663865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).