[(2S,5R)-5-(9-octoxynonoxy)oxolan-2-yl]methyl 3-(dimethylamino)propanoate

C27H53NO5 — CID 165379758

IUPAC[(2S,5R)-5-(9-octoxynonoxy)oxolan-2-yl]methyl 3-(dimethylamino)propanoate
SMILESCCCCCCCCOCCCCCCCCCO[C@H]1CC[C@@H](COC(=O)CCN(C)C)O1
InChIInChI=1S/C27H53NO5/c1-4-5-6-7-11-14-21-30-22-15-12-9-8-10-13-16-23-31-27-18-17-25(33-27)24-32-26(29)19-20-28(2)3/h25,27H,4-24H2,1-3H3/t25-,27+/m0/s1
InChIKeyURDFHUOVWNCCKL-AHKZPQOWSA-N
MW471.72 g/mol
LogP6.11
Rot. Bonds23

About [(2S,5R)-5-(9-octoxynonoxy)oxolan-2-yl]methyl 3-(dimethylamino)propanoate

[(2S,5R)-5-(9-octoxynonoxy)oxolan-2-yl]methyl 3-(dimethylamino)propanoate (PubChem CID 165379758) has the molecular formula C27H53NO5 and a molecular weight of 471.72 g/mol. Its IUPAC name is [(2S,5R)-5-(9-octoxynonoxy)oxolan-2-yl]methyl 3-(dimethylamino)propanoate.

Molecular Properties

Compound Name[(2S,5R)-5-(9-octoxynonoxy)oxolan-2-yl]methyl 3-(dimethylamino)propanoate
PubChem CID165379758
Molecular FormulaC27H53NO5
Molecular Weight471.72 g/mol
Exact Mass471.39
IUPAC Name[(2S,5R)-5-(9-octoxynonoxy)oxolan-2-yl]methyl 3-(dimethylamino)propanoate
SMILESCCCCCCCCOCCCCCCCCCO[C@H]1CC[C@@H](COC(=O)CCN(C)C)O1
InChIInChI=1S/C27H53NO5/c1-4-5-6-7-11-14-21-30-22-15-12-9-8-10-13-16-23-31-27-18-17-25(33-27)24-32-26(29)19-20-28(2)3/h25,27H,4-24H2,1-3H3/t25-,27+/m0/s1
InChIKeyURDFHUOVWNCCKL-AHKZPQOWSA-N
XLogP6.11
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.72
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2S,5R)-5-(9-octoxynonoxy)oxolan-2-yl]methyl 3-(dimethylamino)propanoate 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

[(2S,5S)-5-[3-(dimethylamino)propanoyloxymethyl]oxolan-2-yl] hexadecanoate;bis(hexadecanoic acid)
CID 167633147
bis(hexadecan-1-ol);[(2S,5R)-5-hydroxyoxolan-2-yl]methyl 3-(dimethylamino)propanoate
CID 167695446
[5-[3-(dimethylamino)propoxy]oxolan-2-yl]methyl 2-hexyldecanoate;bis(2-hexyldecanoic acid)
CID 177166555
[(2S,5S)-5-[3-(dimethylamino)propanoyloxy]oxolan-2-yl]methyl 3-(dimethylamino)propanoate;bis((9Z,12Z)-octadeca-9,12-dien-1-ol)
CID 167690388
[(2S,5S)-5-[[2-(dimethylamino)acetyl]oxymethyl]oxolan-2-yl] tetradecanoate
CID 165379570
4-(5-dodecoxyoxolan-2-yl)-N,N-dimethylbutan-1-amine
CID 153365543
dodecyl 3-(dimethylamino)propanoate
CID 11483031
[(2R,3S,4S,5S)-5-[3-(dimethylamino)propanoyloxy]-3,4-bis[9-(3-pentyloctoxy)nonoxy]oxolan-2-yl]methyl 3-(dimethylamino)propanoate
CID 153365546
[5-(hexadecoxymethyl)oxolan-2-yl]methyl N-[2-(dimethylamino)ethylcarbamoyl]carbamate
CID 76624722
(5-butanoyloxyoxolan-2-yl)methyl butanoate
CID 144971535
[(2S,3S,5R)-5-[3-(dimethylamino)propanoyloxymethyl]-4-[(Z)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxyoxolan-3-yl] (Z)-octadec-9-enoate
CID 164733217
[(2S,5S)-5-(iodomethyl)oxolan-2-yl]methyl pentanoate
CID 118183523

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(9-octoxynonoxy)oxolan-2-yl]methyl 3-(dimethylamino)propanoate?
The IUPAC name of [(2S,5R)-5-(9-octoxynonoxy)oxolan-2-yl]methyl 3-(dimethylamino)propanoate (CID 165379758) is [(2S,5R)-5-(9-octoxynonoxy)oxolan-2-yl]methyl 3-(dimethylamino)propanoate.
What is the SMILES notation for [(2S,5R)-5-(9-octoxynonoxy)oxolan-2-yl]methyl 3-(dimethylamino)propanoate?
The canonical SMILES for [(2S,5R)-5-(9-octoxynonoxy)oxolan-2-yl]methyl 3-(dimethylamino)propanoate is CCCCCCCCOCCCCCCCCCO[C@H]1CC[C@@H](COC(=O)CCN(C)C)O1.
What is the InChIKey of [(2S,5R)-5-(9-octoxynonoxy)oxolan-2-yl]methyl 3-(dimethylamino)propanoate?
The InChIKey is URDFHUOVWNCCKL-AHKZPQOWSA-N. The full InChI is InChI=1S/C27H53NO5/c1-4-5-6-7-11-14-21-30-22-15-12-9-8-10-13-16-23-31-27-18-17-25(33-27)24-32-26(29)19-20-28(2)3/h25,27H,4-24H2,1-3H3/t25-,27+/m0/s1.
What are the key properties of [(2S,5R)-5-(9-octoxynonoxy)oxolan-2-yl]methyl 3-(dimethylamino)propanoate?
[(2S,5R)-5-(9-octoxynonoxy)oxolan-2-yl]methyl 3-(dimethylamino)propanoate has a molecular weight of 471.72 g/mol, XLogP of 6.11, 23 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-(9-octoxynonoxy)oxolan-2-yl]methyl 3-(dimethylamino)propanoate is sourced from PubChem (CID 165379758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).