1-O-benzyl 12-O-[3-(dimethylamino)-2-(12-oxo-12-phenylmethoxydodecanoyl)oxypropyl] dodecanedioate

C43H65NO8 — CID 68903195

IUPAC1-O-benzyl 12-O-[3-(dimethylamino)-2-(12-oxo-12-phenylmethoxydodecanoyl)oxypropyl] dodecanedioate
SMILESCN(C)CC(COC(=O)CCCCCCCCCCC(=O)OCc1ccccc1)OC(=O)CCCCCCCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C43H65NO8/c1-44(2)33-39(52-43(48)32-24-14-10-6-5-8-12-22-30-41(46)50-35-38-27-19-16-20-28-38)36-51-42(47)31-23-13-9-4-3-7-11-21-29-40(45)49-34-37-25-17-15-18-26-37/h15-20,25-28,39H,3-14,21-24,29-36H2,1-2H3
InChIKeyJCAZWXPXHKIADE-UHFFFAOYSA-N
MW723.99 g/mol
LogP9.29
Rot. Bonds31

About 1-O-benzyl 12-O-[3-(dimethylamino)-2-(12-oxo-12-phenylmethoxydodecanoyl)oxypropyl] dodecanedioate

1-O-benzyl 12-O-[3-(dimethylamino)-2-(12-oxo-12-phenylmethoxydodecanoyl)oxypropyl] dodecanedioate (PubChem CID 68903195) has the molecular formula C43H65NO8 and a molecular weight of 723.99 g/mol. Its IUPAC name is 1-O-benzyl 12-O-[3-(dimethylamino)-2-(12-oxo-12-phenylmethoxydodecanoyl)oxypropyl] dodecanedioate.

Molecular Properties

Compound Name1-O-benzyl 12-O-[3-(dimethylamino)-2-(12-oxo-12-phenylmethoxydodecanoyl)oxypropyl] dodecanedioate
PubChem CID68903195
Molecular FormulaC43H65NO8
Molecular Weight723.99 g/mol
Exact Mass723.47
IUPAC Name1-O-benzyl 12-O-[3-(dimethylamino)-2-(12-oxo-12-phenylmethoxydodecanoyl)oxypropyl] dodecanedioate
SMILESCN(C)CC(COC(=O)CCCCCCCCCCC(=O)OCc1ccccc1)OC(=O)CCCCCCCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C43H65NO8/c1-44(2)33-39(52-43(48)32-24-14-10-6-5-8-12-22-30-41(46)50-35-38-27-19-16-20-28-38)36-51-42(47)31-23-13-9-4-3-7-11-21-29-40(45)49-34-37-25-17-15-18-26-37/h15-20,25-28,39H,3-14,21-24,29-36H2,1-2H3
InChIKeyJCAZWXPXHKIADE-UHFFFAOYSA-N
XLogP9.29
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds31
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.99
LogP ≤ 59.29
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'}

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Related Compounds

CID 17036
CID 17036
CID 17700
CID 17700
CID 71130
CID 71130
CID 9866796
CID 9866796
CID 53398649
CID 53398649
CID 32331
CID 32331
CID 71631
CID 71631
CID 2830874
CID 2830874
CID 2830877
CID 2830877
CID 6603035
CID 6603035
CID 6603439
CID 6603439
CID 9549476
CID 9549476

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 12-O-[3-(dimethylamino)-2-(12-oxo-12-phenylmethoxydodecanoyl)oxypropyl] dodecanedioate?
The IUPAC name of 1-O-benzyl 12-O-[3-(dimethylamino)-2-(12-oxo-12-phenylmethoxydodecanoyl)oxypropyl] dodecanedioate (CID 68903195) is 1-O-benzyl 12-O-[3-(dimethylamino)-2-(12-oxo-12-phenylmethoxydodecanoyl)oxypropyl] dodecanedioate.
What is the SMILES notation for 1-O-benzyl 12-O-[3-(dimethylamino)-2-(12-oxo-12-phenylmethoxydodecanoyl)oxypropyl] dodecanedioate?
The canonical SMILES for 1-O-benzyl 12-O-[3-(dimethylamino)-2-(12-oxo-12-phenylmethoxydodecanoyl)oxypropyl] dodecanedioate is CN(C)CC(COC(=O)CCCCCCCCCCC(=O)OCc1ccccc1)OC(=O)CCCCCCCCCCC(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 12-O-[3-(dimethylamino)-2-(12-oxo-12-phenylmethoxydodecanoyl)oxypropyl] dodecanedioate?
The InChIKey is JCAZWXPXHKIADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H65NO8/c1-44(2)33-39(52-43(48)32-24-14-10-6-5-8-12-22-30-41(46)50-35-38-27-19-16-20-28-38)36-51-42(47)31-23-13-9-4-3-7-11-21-29-40(45)49-34-37-25-17-15-18-26-37/h15-20,25-28,39H,3-14,21-24,29-36H2,1-2H3.
What are the key properties of 1-O-benzyl 12-O-[3-(dimethylamino)-2-(12-oxo-12-phenylmethoxydodecanoyl)oxypropyl] dodecanedioate?
1-O-benzyl 12-O-[3-(dimethylamino)-2-(12-oxo-12-phenylmethoxydodecanoyl)oxypropyl] dodecanedioate has a molecular weight of 723.99 g/mol, XLogP of 9.29, 31 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 12-O-[3-(dimethylamino)-2-(12-oxo-12-phenylmethoxydodecanoyl)oxypropyl] dodecanedioate is sourced from PubChem (CID 68903195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).