ethyl (2R,4S)-4-(2-methoxyethoxymethoxy)-6-methyl-2-(2-methylpropyl)heptanoate

C18H36O5 — CID 100981042

IUPACethyl (2R,4S)-4-(2-methoxyethoxymethoxy)-6-methyl-2-(2-methylpropyl)heptanoate
SMILESCCOC(=O)C(CC(C)C)C[C@H](CC(C)C)OCOCCOC
InChIInChI=1S/C18H36O5/c1-7-22-18(19)16(10-14(2)3)12-17(11-15(4)5)23-13-21-9-8-20-6/h14-17H,7-13H2,1-6H3/t16?,17-/m0/s1
InChIKeyXWNJPOAHXPYXKD-DJNXLDHESA-N
MW332.48 g/mol
LogP3.65
Rot. Bonds14

About ethyl (2R,4S)-4-(2-methoxyethoxymethoxy)-6-methyl-2-(2-methylpropyl)heptanoate

ethyl (2R,4S)-4-(2-methoxyethoxymethoxy)-6-methyl-2-(2-methylpropyl)heptanoate (PubChem CID 100981042) has the molecular formula C18H36O5 and a molecular weight of 332.48 g/mol. Its IUPAC name is ethyl (2R,4S)-4-(2-methoxyethoxymethoxy)-6-methyl-2-(2-methylpropyl)heptanoate.

Molecular Properties

Compound Nameethyl (2R,4S)-4-(2-methoxyethoxymethoxy)-6-methyl-2-(2-methylpropyl)heptanoate
PubChem CID100981042
Molecular FormulaC18H36O5
Molecular Weight332.48 g/mol
Exact Mass332.26
IUPAC Nameethyl (2R,4S)-4-(2-methoxyethoxymethoxy)-6-methyl-2-(2-methylpropyl)heptanoate
SMILESCCOC(=O)C(CC(C)C)C[C@H](CC(C)C)OCOCCOC
InChIInChI=1S/C18H36O5/c1-7-22-18(19)16(10-14(2)3)12-17(11-15(4)5)23-13-21-9-8-20-6/h14-17H,7-13H2,1-6H3/t16?,17-/m0/s1
InChIKeyXWNJPOAHXPYXKD-DJNXLDHESA-N
XLogP3.65
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (2R,4S)-4-(2-methoxyethoxymethoxy)-6-methyl-2-(2-methylpropyl)heptanoate 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

ethyl (2S)-2-(aminomethyl)-4-methylpentanoate
CID 94397761
ethyl 2-(aminomethyl)-4-methylpentanoate
CID 16641205
diethyl (2S)-2-(2-methylpropyl)butanedioate
CID 102063986
ethyl 3-(2-methoxyethoxy)-2-methylpropanoate
CID 114997793
ethyl (2R)-2-(2-methoxyethoxymethoxy)-5-oxohept-6-enoate
CID 90776916
diethyl (2R,3R)-2,3-bis(2-methylpropyl)butanedioate
CID 100932305
ethyl 2-(methoxymethyl)pentanoate
CID 141084723
ethyl 2-(ethoxymethoxy)propanoate
CID 21189118
dipropyl 2,6-bis(2-methylpropyl)-4-oxoheptanedioate
CID 90839477
2-(2-methoxyethoxymethoxy)propanal
CID 13202440
2-(2-methoxyethoxy)ethyl 3-(aminomethyl)-5-methylhexanoate
CID 104563584
pentakis(2-methoxyethyl) 1-methylundecane-1,3,5,7,9-pentacarboxylate
CID 166057614

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-4-(2-methoxyethoxymethoxy)-6-methyl-2-(2-methylpropyl)heptanoate?
The IUPAC name of ethyl (2R,4S)-4-(2-methoxyethoxymethoxy)-6-methyl-2-(2-methylpropyl)heptanoate (CID 100981042) is ethyl (2R,4S)-4-(2-methoxyethoxymethoxy)-6-methyl-2-(2-methylpropyl)heptanoate.
What is the SMILES notation for ethyl (2R,4S)-4-(2-methoxyethoxymethoxy)-6-methyl-2-(2-methylpropyl)heptanoate?
The canonical SMILES for ethyl (2R,4S)-4-(2-methoxyethoxymethoxy)-6-methyl-2-(2-methylpropyl)heptanoate is CCOC(=O)C(CC(C)C)C[C@H](CC(C)C)OCOCCOC.
What is the InChIKey of ethyl (2R,4S)-4-(2-methoxyethoxymethoxy)-6-methyl-2-(2-methylpropyl)heptanoate?
The InChIKey is XWNJPOAHXPYXKD-DJNXLDHESA-N. The full InChI is InChI=1S/C18H36O5/c1-7-22-18(19)16(10-14(2)3)12-17(11-15(4)5)23-13-21-9-8-20-6/h14-17H,7-13H2,1-6H3/t16?,17-/m0/s1.
What are the key properties of ethyl (2R,4S)-4-(2-methoxyethoxymethoxy)-6-methyl-2-(2-methylpropyl)heptanoate?
ethyl (2R,4S)-4-(2-methoxyethoxymethoxy)-6-methyl-2-(2-methylpropyl)heptanoate has a molecular weight of 332.48 g/mol, XLogP of 3.65, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S)-4-(2-methoxyethoxymethoxy)-6-methyl-2-(2-methylpropyl)heptanoate is sourced from PubChem (CID 100981042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).