dimethyl 4-dodecyl-3,4-dihydroxy-5-oxooxolane-2,3-dicarboxylate

C20H34O8 — CID 66809313

IUPACdimethyl 4-dodecyl-3,4-dihydroxy-5-oxooxolane-2,3-dicarboxylate
SMILESCCCCCCCCCCCCC1(O)C(=O)OC(C(=O)OC)C1(O)C(=O)OC
InChIInChI=1S/C20H34O8/c1-4-5-6-7-8-9-10-11-12-13-14-19(24)17(22)28-15(16(21)26-2)20(19,25)18(23)27-3/h15,24-25H,4-14H2,1-3H3
InChIKeyIZCRYEMHTCVUBK-UHFFFAOYSA-N
MW402.48 g/mol
LogP2.03
Rot. Bonds13

About dimethyl 4-dodecyl-3,4-dihydroxy-5-oxooxolane-2,3-dicarboxylate

dimethyl 4-dodecyl-3,4-dihydroxy-5-oxooxolane-2,3-dicarboxylate (PubChem CID 66809313) has the molecular formula C20H34O8 and a molecular weight of 402.48 g/mol. Its IUPAC name is dimethyl 4-dodecyl-3,4-dihydroxy-5-oxooxolane-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-dodecyl-3,4-dihydroxy-5-oxooxolane-2,3-dicarboxylate
PubChem CID66809313
Molecular FormulaC20H34O8
Molecular Weight402.48 g/mol
Exact Mass402.23
IUPAC Namedimethyl 4-dodecyl-3,4-dihydroxy-5-oxooxolane-2,3-dicarboxylate
SMILESCCCCCCCCCCCCC1(O)C(=O)OC(C(=O)OC)C1(O)C(=O)OC
InChIInChI=1S/C20H34O8/c1-4-5-6-7-8-9-10-11-12-13-14-19(24)17(22)28-15(16(21)26-2)20(19,25)18(23)27-3/h15,24-25H,4-14H2,1-3H3
InChIKeyIZCRYEMHTCVUBK-UHFFFAOYSA-N
XLogP2.03
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dimethyl 4-dodecyl-3,4-dihydroxy-5-oxooxolane-2,3-dicarboxylate 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

Tricaprylyl Citrate
CID 9828350
Triisocetyl Citrate
CID 9876029
Trioctyldodecyl Citrate
CID 20643440
Triisostearyl Citrate
CID 25263528
4,5-Dicarboxy-gamma-pentadecanolactone
CID 316426
Supiculisporic Acid
CID 73448
5-Methyl hydrogen 3-C-carboxy-2,4-dideoxy-2-tetradecylpentarate
CID 193112
Trihexyldecyl Citrate
CID 91864449
Polyglyceryl-3 Dicitrate/Stearate
CID 154824287
1,2,3-Propanetricarboxylic acid, 2-hydroxy-, 1,2,3-triisodecyl ester
CID 23434422
Tri(octan-2-yl) 2-hydroxypropane-1,2,3-tricarboxylate
CID 140598512
(S)-3,4-Dihydroxy-5-methyl-3-{(2R,8S,13S)-2,8,13-trihydroxy-13-[(2S,5S)-5-((S)-1-hydroxy-tridecyl)-tetrahydro-furan-2-yl]-tridecyl}-dihydro-furan-2-one
CID 44353625

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-dodecyl-3,4-dihydroxy-5-oxooxolane-2,3-dicarboxylate?
The IUPAC name of dimethyl 4-dodecyl-3,4-dihydroxy-5-oxooxolane-2,3-dicarboxylate (CID 66809313) is dimethyl 4-dodecyl-3,4-dihydroxy-5-oxooxolane-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 4-dodecyl-3,4-dihydroxy-5-oxooxolane-2,3-dicarboxylate?
The canonical SMILES for dimethyl 4-dodecyl-3,4-dihydroxy-5-oxooxolane-2,3-dicarboxylate is CCCCCCCCCCCCC1(O)C(=O)OC(C(=O)OC)C1(O)C(=O)OC.
What is the InChIKey of dimethyl 4-dodecyl-3,4-dihydroxy-5-oxooxolane-2,3-dicarboxylate?
The InChIKey is IZCRYEMHTCVUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O8/c1-4-5-6-7-8-9-10-11-12-13-14-19(24)17(22)28-15(16(21)26-2)20(19,25)18(23)27-3/h15,24-25H,4-14H2,1-3H3.
What are the key properties of dimethyl 4-dodecyl-3,4-dihydroxy-5-oxooxolane-2,3-dicarboxylate?
dimethyl 4-dodecyl-3,4-dihydroxy-5-oxooxolane-2,3-dicarboxylate has a molecular weight of 402.48 g/mol, XLogP of 2.03, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-dodecyl-3,4-dihydroxy-5-oxooxolane-2,3-dicarboxylate is sourced from PubChem (CID 66809313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).