1-(6,6-dioctoxyhexanoyloxy)pentadecan-3-yl (2S)-1-methylpyrrolidine-2-carboxylate

C43H83NO6 — CID 118168886

IUPAC1-(6,6-dioctoxyhexanoyloxy)pentadecan-3-yl (2S)-1-methylpyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCC(CCOC(=O)CCCCC(OCCCCCCCC)OCCCCCCCC)OC(=O)[C@@H]1CCCN1C
InChIInChI=1S/C43H83NO6/c1-5-8-11-14-17-18-19-20-21-24-30-39(50-43(46)40-31-29-35-44(40)4)34-38-47-41(45)32-25-26-33-42(48-36-27-22-15-12-9-6-2)49-37-28-23-16-13-10-7-3/h39-40,42H,5-38H2,1-4H3/t39?,40-/m0/s1
InChIKeyUCTVJWIYCFVQEC-YFCYKHDGSA-N
MW710.14 g/mol
LogP11.88
Rot. Bonds37

About 1-(6,6-dioctoxyhexanoyloxy)pentadecan-3-yl (2S)-1-methylpyrrolidine-2-carboxylate

1-(6,6-dioctoxyhexanoyloxy)pentadecan-3-yl (2S)-1-methylpyrrolidine-2-carboxylate (PubChem CID 118168886) has the molecular formula C43H83NO6 and a molecular weight of 710.14 g/mol. Its IUPAC name is 1-(6,6-dioctoxyhexanoyloxy)pentadecan-3-yl (2S)-1-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name1-(6,6-dioctoxyhexanoyloxy)pentadecan-3-yl (2S)-1-methylpyrrolidine-2-carboxylate
PubChem CID118168886
Molecular FormulaC43H83NO6
Molecular Weight710.14 g/mol
Exact Mass709.62
IUPAC Name1-(6,6-dioctoxyhexanoyloxy)pentadecan-3-yl (2S)-1-methylpyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCC(CCOC(=O)CCCCC(OCCCCCCCC)OCCCCCCCC)OC(=O)[C@@H]1CCCN1C
InChIInChI=1S/C43H83NO6/c1-5-8-11-14-17-18-19-20-21-24-30-39(50-43(46)40-31-29-35-44(40)4)34-38-47-41(45)32-25-26-33-42(48-36-27-22-15-12-9-6-2)49-37-28-23-16-13-10-7-3/h39-40,42H,5-38H2,1-4H3/t39?,40-/m0/s1
InChIKeyUCTVJWIYCFVQEC-YFCYKHDGSA-N
XLogP11.88
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds37
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.14
LogP ≤ 511.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6,6-dioctoxyhexanoyloxy)pentadecan-3-yl (2S)-1-methylpyrrolidine-2-carboxylate?
The IUPAC name of 1-(6,6-dioctoxyhexanoyloxy)pentadecan-3-yl (2S)-1-methylpyrrolidine-2-carboxylate (CID 118168886) is 1-(6,6-dioctoxyhexanoyloxy)pentadecan-3-yl (2S)-1-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for 1-(6,6-dioctoxyhexanoyloxy)pentadecan-3-yl (2S)-1-methylpyrrolidine-2-carboxylate?
The canonical SMILES for 1-(6,6-dioctoxyhexanoyloxy)pentadecan-3-yl (2S)-1-methylpyrrolidine-2-carboxylate is CCCCCCCCCCCCC(CCOC(=O)CCCCC(OCCCCCCCC)OCCCCCCCC)OC(=O)[C@@H]1CCCN1C.
What is the InChIKey of 1-(6,6-dioctoxyhexanoyloxy)pentadecan-3-yl (2S)-1-methylpyrrolidine-2-carboxylate?
The InChIKey is UCTVJWIYCFVQEC-YFCYKHDGSA-N. The full InChI is InChI=1S/C43H83NO6/c1-5-8-11-14-17-18-19-20-21-24-30-39(50-43(46)40-31-29-35-44(40)4)34-38-47-41(45)32-25-26-33-42(48-36-27-22-15-12-9-6-2)49-37-28-23-16-13-10-7-3/h39-40,42H,5-38H2,1-4H3/t39?,40-/m0/s1.
What are the key properties of 1-(6,6-dioctoxyhexanoyloxy)pentadecan-3-yl (2S)-1-methylpyrrolidine-2-carboxylate?
1-(6,6-dioctoxyhexanoyloxy)pentadecan-3-yl (2S)-1-methylpyrrolidine-2-carboxylate has a molecular weight of 710.14 g/mol, XLogP of 11.88, 37 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,6-dioctoxyhexanoyloxy)pentadecan-3-yl (2S)-1-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 118168886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).