dimethyl butanedioate;dimethyl hexanedioate;dimethyl pentanedioate;2-(2-hydroxyethoxy)ethanol;propane-1,2,3-triol

C28H54O18 — CID 170852906

IUPACdimethyl butanedioate;dimethyl hexanedioate;dimethyl pentanedioate;2-(2-hydroxyethoxy)ethanol;propane-1,2,3-triol
SMILESCOC(=O)CCC(=O)OC.COC(=O)CCCC(=O)OC.COC(=O)CCCCC(=O)OC.OCC(O)CO.OCCOCCO
InChIInChI=1S/C8H14O4.C7H12O4.C6H10O4.C4H10O3.C3H8O3/c1-11-7(9)5-3-4-6-8(10)12-2;1-10-6(8)4-3-5-7(9)11-2;1-9-5(7)3-4-6(8)10-2;5-1-3-7-4-2-6;4-1-3(6)2-5/h3-6H2,1-2H3;3-5H2,1-2H3;3-4H2,1-2H3;5-6H,1-4H2;3-6H,1-2H2
InChIKeyPMUXPYOVOQHYGA-UHFFFAOYSA-N
MW678.72 g/mol
LogP-1.17
Rot. Bonds18

About dimethyl butanedioate;dimethyl hexanedioate;dimethyl pentanedioate;2-(2-hydroxyethoxy)ethanol;propane-1,2,3-triol

dimethyl butanedioate;dimethyl hexanedioate;dimethyl pentanedioate;2-(2-hydroxyethoxy)ethanol;propane-1,2,3-triol (PubChem CID 170852906) has the molecular formula C28H54O18 and a molecular weight of 678.72 g/mol. Its IUPAC name is dimethyl butanedioate;dimethyl hexanedioate;dimethyl pentanedioate;2-(2-hydroxyethoxy)ethanol;propane-1,2,3-triol.

Molecular Properties

Compound Namedimethyl butanedioate;dimethyl hexanedioate;dimethyl pentanedioate;2-(2-hydroxyethoxy)ethanol;propane-1,2,3-triol
PubChem CID170852906
Molecular FormulaC28H54O18
Molecular Weight678.72 g/mol
Exact Mass678.33
IUPAC Namedimethyl butanedioate;dimethyl hexanedioate;dimethyl pentanedioate;2-(2-hydroxyethoxy)ethanol;propane-1,2,3-triol
SMILESCOC(=O)CCC(=O)OC.COC(=O)CCCC(=O)OC.COC(=O)CCCCC(=O)OC.OCC(O)CO.OCCOCCO
InChIInChI=1S/C8H14O4.C7H12O4.C6H10O4.C4H10O3.C3H8O3/c1-11-7(9)5-3-4-6-8(10)12-2;1-10-6(8)4-3-5-7(9)11-2;1-9-5(7)3-4-6(8)10-2;5-1-3-7-4-2-6;4-1-3(6)2-5/h3-6H2,1-2H3;3-5H2,1-2H3;3-4H2,1-2H3;5-6H,1-4H2;3-6H,1-2H2
InChIKeyPMUXPYOVOQHYGA-UHFFFAOYSA-N
XLogP-1.17
TPSA268.18 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.72
LogP ≤ 5-1.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze dimethyl butanedioate;dimethyl hexanedioate;dimethyl pentanedioate;2-(2-hydroxyethoxy)ethanol;propane-1,2,3-triol 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

methyl 4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]butanoate
CID 10586756
methyl 6-(9-hydroxynonoxy)hexanoate
CID 139893543
dimethyl hexanedioate;stannane
CID 173290076
methyl (6R)-6,8-dihydroxyoctanoate
CID 10442514
2-(2-hydroxyethoxy)ethanol;propane-1,3-diol;propane-1,2,3-triol
CID 161125126
methyl 3-[2-(2-hydroxyethoxy)ethylsulfanyl]propanoate
CID 61076958
methyl 10,18-dihydroxyoctadecanoate
CID 129219404
methyl (9S)-9,16-dihydroxyhexadecanoate
CID 162875043
methyl 14-hydroxytetradecanoate
CID 13245690
methyl 5,7-dihydroxyheptanoate
CID 123290947
6-O-(1,2-dihydroxyethyl) 1-O-methyl hexanedioate
CID 174628975
methyl 5-[[2-(2-hydroxyethoxy)acetyl]amino]pentanoate
CID 23125009

Frequently Asked Questions

What is the IUPAC name of dimethyl butanedioate;dimethyl hexanedioate;dimethyl pentanedioate;2-(2-hydroxyethoxy)ethanol;propane-1,2,3-triol?
The IUPAC name of dimethyl butanedioate;dimethyl hexanedioate;dimethyl pentanedioate;2-(2-hydroxyethoxy)ethanol;propane-1,2,3-triol (CID 170852906) is dimethyl butanedioate;dimethyl hexanedioate;dimethyl pentanedioate;2-(2-hydroxyethoxy)ethanol;propane-1,2,3-triol.
What is the SMILES notation for dimethyl butanedioate;dimethyl hexanedioate;dimethyl pentanedioate;2-(2-hydroxyethoxy)ethanol;propane-1,2,3-triol?
The canonical SMILES for dimethyl butanedioate;dimethyl hexanedioate;dimethyl pentanedioate;2-(2-hydroxyethoxy)ethanol;propane-1,2,3-triol is COC(=O)CCC(=O)OC.COC(=O)CCCC(=O)OC.COC(=O)CCCCC(=O)OC.OCC(O)CO.OCCOCCO.
What is the InChIKey of dimethyl butanedioate;dimethyl hexanedioate;dimethyl pentanedioate;2-(2-hydroxyethoxy)ethanol;propane-1,2,3-triol?
The InChIKey is PMUXPYOVOQHYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4.C7H12O4.C6H10O4.C4H10O3.C3H8O3/c1-11-7(9)5-3-4-6-8(10)12-2;1-10-6(8)4-3-5-7(9)11-2;1-9-5(7)3-4-6(8)10-2;5-1-3-7-4-2-6;4-1-3(6)2-5/h3-6H2,1-2H3;3-5H2,1-2H3;3-4H2,1-2H3;5-6H,1-4H2;3-6H,1-2H2.
What are the key properties of dimethyl butanedioate;dimethyl hexanedioate;dimethyl pentanedioate;2-(2-hydroxyethoxy)ethanol;propane-1,2,3-triol?
dimethyl butanedioate;dimethyl hexanedioate;dimethyl pentanedioate;2-(2-hydroxyethoxy)ethanol;propane-1,2,3-triol has a molecular weight of 678.72 g/mol, XLogP of -1.17, 18 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl butanedioate;dimethyl hexanedioate;dimethyl pentanedioate;2-(2-hydroxyethoxy)ethanol;propane-1,2,3-triol is sourced from PubChem (CID 170852906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).