bis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] hexanedioate

C22H34O6 — CID 16138

IUPACbis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] hexanedioate
SMILESCC1CC2OC2CC1COC(=O)CCCCC(=O)OCC1CC2OC2CC1C
InChIInChI=1S/C22H34O6/c1-13-7-17-19(27-17)9-15(13)11-25-21(23)5-3-4-6-22(24)26-12-16-10-20-18(28-20)8-14(16)2/h13-20H,3-12H2,1-2H3
InChIKeyLMMDJMWIHPEQSJ-UHFFFAOYSA-N
MW394.51 g/mol
LogP3.26
Rot. Bonds9

About bis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] hexanedioate

bis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] hexanedioate (PubChem CID 16138) has the molecular formula C22H34O6 and a molecular weight of 394.51 g/mol. Its IUPAC name is bis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] hexanedioate.

Molecular Properties

Compound Namebis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] hexanedioate
PubChem CID16138
Molecular FormulaC22H34O6
Molecular Weight394.51 g/mol
Exact Mass394.24
IUPAC Namebis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] hexanedioate
SMILESCC1CC2OC2CC1COC(=O)CCCCC(=O)OCC1CC2OC2CC1C
InChIInChI=1S/C22H34O6/c1-13-7-17-19(27-17)9-15(13)11-25-21(23)5-3-4-6-22(24)26-12-16-10-20-18(28-20)8-14(16)2/h13-20H,3-12H2,1-2H3
InChIKeyLMMDJMWIHPEQSJ-UHFFFAOYSA-N
XLogP3.26
TPSA77.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze bis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] hexanedioate 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

UT-632
CID 16949
(4-Methyl-7-oxabicyclo(4.1.0)hept-3-yl)methyl 4-methyl-7-oxabicyclo(4.1.0)heptane-3-carboxylate
CID 61094
Bis(3,4-epoxycyclohexylmethyl) adipate
CID 18410
7-Oxabicyclo[4.1.0]heptane-3-carboxylic acid, 1-methyl-1-(6-methyl-7-oxabicyclo[4.1.0]hept-3-yl)ethyl ester
CID 21362924
[6-(7-Oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 15476357
7-Oxabicyclo[4.1.0]heptan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;3-(oxiran-2-yl)-7-oxabicyclo[4.1.0]heptane
CID 159858247
3-(4-(((4-(Butoxycarbonyl)-7-oxabicyclo(4.1.0)hept-3-yl)carbonyl)oxy)butyl) 4-butyl 7-oxabicyclo(4.1.0)heptane-3,4-dicarboxylate
CID 243484
1,4-Cyclohexanedimethanol bis(3,4-epoxycyclohexanecarboxylate)
CID 23120451
7-Oxabicyclo[4.1.0]heptane-3,4-dicarboxylic acid, 3,4-bis[8-(3-octyl-2-oxiranyl)octyl] ester
CID 87774949
[6-[6-[6-(7-Oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 91885257
[6-[6-(7-Oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexoxy]-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 101196344
[6-[6-[6-[6-(7-Oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 101196345

Frequently Asked Questions

What is the IUPAC name of bis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] hexanedioate?
The IUPAC name of bis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] hexanedioate (CID 16138) is bis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] hexanedioate.
What is the SMILES notation for bis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] hexanedioate?
The canonical SMILES for bis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] hexanedioate is CC1CC2OC2CC1COC(=O)CCCCC(=O)OCC1CC2OC2CC1C.
What is the InChIKey of bis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] hexanedioate?
The InChIKey is LMMDJMWIHPEQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O6/c1-13-7-17-19(27-17)9-15(13)11-25-21(23)5-3-4-6-22(24)26-12-16-10-20-18(28-20)8-14(16)2/h13-20H,3-12H2,1-2H3.
What are the key properties of bis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] hexanedioate?
bis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] hexanedioate has a molecular weight of 394.51 g/mol, XLogP of 3.26, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] hexanedioate is sourced from PubChem (CID 16138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).