8-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(7-iodo-7-oxoheptanoyl)oxypropyl] 1-O-methyl octanedioate

C28H48INO10 — CID 162764422

IUPAC8-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(7-iodo-7-oxoheptanoyl)oxypropyl] 1-O-methyl octanedioate
SMILESCCN(CC)CCCOC(=O)OCC(COC(=O)CCCCCCC(=O)OC)COC(=O)CCCCCC(=O)I
InChIInChI=1S/C28H48INO10/c1-4-30(5-2)18-13-19-37-28(35)40-22-23(21-39-27(34)17-12-8-9-14-24(29)31)20-38-26(33)16-11-7-6-10-15-25(32)36-3/h23H,4-22H2,1-3H3
InChIKeyPUXQRSPFVPGKDL-UHFFFAOYSA-N
MW685.59 g/mol
LogP5.00
Rot. Bonds25

About 8-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(7-iodo-7-oxoheptanoyl)oxypropyl] 1-O-methyl octanedioate

8-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(7-iodo-7-oxoheptanoyl)oxypropyl] 1-O-methyl octanedioate (PubChem CID 162764422) has the molecular formula C28H48INO10 and a molecular weight of 685.59 g/mol. Its IUPAC name is 8-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(7-iodo-7-oxoheptanoyl)oxypropyl] 1-O-methyl octanedioate.

Molecular Properties

Compound Name8-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(7-iodo-7-oxoheptanoyl)oxypropyl] 1-O-methyl octanedioate
PubChem CID162764422
Molecular FormulaC28H48INO10
Molecular Weight685.59 g/mol
Exact Mass685.23
IUPAC Name8-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(7-iodo-7-oxoheptanoyl)oxypropyl] 1-O-methyl octanedioate
SMILESCCN(CC)CCCOC(=O)OCC(COC(=O)CCCCCCC(=O)OC)COC(=O)CCCCCC(=O)I
InChIInChI=1S/C28H48INO10/c1-4-30(5-2)18-13-19-37-28(35)40-22-23(21-39-27(34)17-12-8-9-14-24(29)31)20-38-26(33)16-11-7-6-10-15-25(32)36-3/h23H,4-22H2,1-3H3
InChIKeyPUXQRSPFVPGKDL-UHFFFAOYSA-N
XLogP5.00
TPSA134.74 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.59
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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': 'iodine', 'substructure': 'N/A'}

Analyze 8-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(7-iodo-7-oxoheptanoyl)oxypropyl] 1-O-methyl octanedioate with MolForge

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Related Compounds

[2-(butanoyloxymethyl)-3-[3-(diethylamino)propoxycarbonyloxy]propyl] hexanoate
CID 177257164
8-O-[2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-[3-(diethylamino)propoxycarbonyloxy]propyl] 1-O-[2-(1-adamantyl)ethyl] octanedioate
CID 167242254
1-O-decyl 7-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[6-(2-hexyldecanoyloxy)hexylcarbamoyloxy]propyl] heptanedioate
CID 162764282
[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(2-hexyldecanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 155245780
1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] 7-O-[(Z)-hept-1-enyl] heptanedioate
CID 166501499
bis[3-(diethylamino)propyl] carbonate
CID 18944359
[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(4-heptoxy-4-octoxybutanoyl)oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 176846718
3-(diethylamino)propyl octadecanoate
CID 139896219
[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 162764376
bis[6-(diethylamino)hexyl] carbonate
CID 54452513
CID 171827823
CID 171827823
1-O-[2-(1-adamantyl)ethyl] 8-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)acetyl]oxypropyl] octanedioate
CID 167242255

Frequently Asked Questions

What is the IUPAC name of 8-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(7-iodo-7-oxoheptanoyl)oxypropyl] 1-O-methyl octanedioate?
The IUPAC name of 8-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(7-iodo-7-oxoheptanoyl)oxypropyl] 1-O-methyl octanedioate (CID 162764422) is 8-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(7-iodo-7-oxoheptanoyl)oxypropyl] 1-O-methyl octanedioate.
What is the SMILES notation for 8-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(7-iodo-7-oxoheptanoyl)oxypropyl] 1-O-methyl octanedioate?
The canonical SMILES for 8-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(7-iodo-7-oxoheptanoyl)oxypropyl] 1-O-methyl octanedioate is CCN(CC)CCCOC(=O)OCC(COC(=O)CCCCCCC(=O)OC)COC(=O)CCCCCC(=O)I.
What is the InChIKey of 8-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(7-iodo-7-oxoheptanoyl)oxypropyl] 1-O-methyl octanedioate?
The InChIKey is PUXQRSPFVPGKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48INO10/c1-4-30(5-2)18-13-19-37-28(35)40-22-23(21-39-27(34)17-12-8-9-14-24(29)31)20-38-26(33)16-11-7-6-10-15-25(32)36-3/h23H,4-22H2,1-3H3.
What are the key properties of 8-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(7-iodo-7-oxoheptanoyl)oxypropyl] 1-O-methyl octanedioate?
8-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(7-iodo-7-oxoheptanoyl)oxypropyl] 1-O-methyl octanedioate has a molecular weight of 685.59 g/mol, XLogP of 5.00, 25 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(7-iodo-7-oxoheptanoyl)oxypropyl] 1-O-methyl octanedioate is sourced from PubChem (CID 162764422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).