1-O-[2-[2-[3-(2-methylpropoxy)-3-oxopropanoyl]oxyethoxy]ethyl] 3-O-(2-methylpropyl) propanedioate

C18H30O9 — CID 118298690

IUPAC1-O-[2-[2-[3-(2-methylpropoxy)-3-oxopropanoyl]oxyethoxy]ethyl] 3-O-(2-methylpropyl) propanedioate
SMILESCC(C)COC(=O)CC(=O)OCCOCCOC(=O)CC(=O)OCC(C)C
InChIInChI=1S/C18H30O9/c1-13(2)11-26-17(21)9-15(19)24-7-5-23-6-8-25-16(20)10-18(22)27-12-14(3)4/h13-14H,5-12H2,1-4H3
InChIKeyLNHNXSLAJAHHSI-UHFFFAOYSA-N
MW390.43 g/mol
LogP1.27
Rot. Bonds14

About 1-O-[2-[2-[3-(2-methylpropoxy)-3-oxopropanoyl]oxyethoxy]ethyl] 3-O-(2-methylpropyl) propanedioate

1-O-[2-[2-[3-(2-methylpropoxy)-3-oxopropanoyl]oxyethoxy]ethyl] 3-O-(2-methylpropyl) propanedioate (PubChem CID 118298690) has the molecular formula C18H30O9 and a molecular weight of 390.43 g/mol. Its IUPAC name is 1-O-[2-[2-[3-(2-methylpropoxy)-3-oxopropanoyl]oxyethoxy]ethyl] 3-O-(2-methylpropyl) propanedioate.

Molecular Properties

Compound Name1-O-[2-[2-[3-(2-methylpropoxy)-3-oxopropanoyl]oxyethoxy]ethyl] 3-O-(2-methylpropyl) propanedioate
PubChem CID118298690
Molecular FormulaC18H30O9
Molecular Weight390.43 g/mol
Exact Mass390.19
IUPAC Name1-O-[2-[2-[3-(2-methylpropoxy)-3-oxopropanoyl]oxyethoxy]ethyl] 3-O-(2-methylpropyl) propanedioate
SMILESCC(C)COC(=O)CC(=O)OCCOCCOC(=O)CC(=O)OCC(C)C
InChIInChI=1S/C18H30O9/c1-13(2)11-26-17(21)9-15(19)24-7-5-23-6-8-25-16(20)10-18(22)27-12-14(3)4/h13-14H,5-12H2,1-4H3
InChIKeyLNHNXSLAJAHHSI-UHFFFAOYSA-N
XLogP1.27
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 51.27
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'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-O-[2-[2-[3-(2-methylpropoxy)-3-oxopropanoyl]oxyethoxy]ethyl] 3-O-(2-methylpropyl) propanedioate 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

bis[2-(2-ethoxyethoxy)ethyl] propanedioate
CID 164851647
2-methylpropyl 4-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]butanoate
CID 121469854
2-[2-[2-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl acetate
CID 6428226
2-[2-[2-[2-(4-methylpentanoyloxy)ethoxy]ethoxy]ethoxy]ethyl 4-methylpentanoate
CID 88715072
2-(2-methylpropoxy)ethyl 2-(ethylamino)acetate
CID 106448275
2-methylpropyl 5-[2-[2-[2-[[4-(2-methylpropoxy)-4-oxobutyl]amino]ethoxy]ethoxy]ethylamino]pentanoate
CID 134487391
2-(2-ethoxyethoxy)ethyl 3-methylbutanoate
CID 91696182
2-(2-propoxyethoxy)ethyl 4-methyl-3-oxopentanoate
CID 141473312
2-methylpropyl 4-[2-[2-(2-heptoxyethoxy)ethoxy]ethoxy]butanoate
CID 121470454
2-methylpropyl 4-(2-octoxyethoxy)butanoate
CID 121470140
2-(2-methylpropoxy)ethyl acetate
CID 520944
2-(2-methylpropoxy)ethyl 3-aminopentanoate
CID 106448091

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[2-[3-(2-methylpropoxy)-3-oxopropanoyl]oxyethoxy]ethyl] 3-O-(2-methylpropyl) propanedioate?
The IUPAC name of 1-O-[2-[2-[3-(2-methylpropoxy)-3-oxopropanoyl]oxyethoxy]ethyl] 3-O-(2-methylpropyl) propanedioate (CID 118298690) is 1-O-[2-[2-[3-(2-methylpropoxy)-3-oxopropanoyl]oxyethoxy]ethyl] 3-O-(2-methylpropyl) propanedioate.
What is the SMILES notation for 1-O-[2-[2-[3-(2-methylpropoxy)-3-oxopropanoyl]oxyethoxy]ethyl] 3-O-(2-methylpropyl) propanedioate?
The canonical SMILES for 1-O-[2-[2-[3-(2-methylpropoxy)-3-oxopropanoyl]oxyethoxy]ethyl] 3-O-(2-methylpropyl) propanedioate is CC(C)COC(=O)CC(=O)OCCOCCOC(=O)CC(=O)OCC(C)C.
What is the InChIKey of 1-O-[2-[2-[3-(2-methylpropoxy)-3-oxopropanoyl]oxyethoxy]ethyl] 3-O-(2-methylpropyl) propanedioate?
The InChIKey is LNHNXSLAJAHHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O9/c1-13(2)11-26-17(21)9-15(19)24-7-5-23-6-8-25-16(20)10-18(22)27-12-14(3)4/h13-14H,5-12H2,1-4H3.
What are the key properties of 1-O-[2-[2-[3-(2-methylpropoxy)-3-oxopropanoyl]oxyethoxy]ethyl] 3-O-(2-methylpropyl) propanedioate?
1-O-[2-[2-[3-(2-methylpropoxy)-3-oxopropanoyl]oxyethoxy]ethyl] 3-O-(2-methylpropyl) propanedioate has a molecular weight of 390.43 g/mol, XLogP of 1.27, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-[2-[3-(2-methylpropoxy)-3-oxopropanoyl]oxyethoxy]ethyl] 3-O-(2-methylpropyl) propanedioate is sourced from PubChem (CID 118298690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).