bis(2-methylbutyl) 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate

C18H30O5 — CID 59090093

IUPACbis(2-methylbutyl) 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
SMILESCCC(C)COC(=O)C1CC2OC2CC1C(=O)OCC(C)CC
InChIInChI=1S/C18H30O5/c1-5-11(3)9-21-17(19)13-7-15-16(23-15)8-14(13)18(20)22-10-12(4)6-2/h11-16H,5-10H2,1-4H3
InChIKeyGURWKGUSCMJYNY-UHFFFAOYSA-N
MW326.43 g/mol
LogP2.96
Rot. Bonds8

About bis(2-methylbutyl) 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate

bis(2-methylbutyl) 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate (PubChem CID 59090093) has the molecular formula C18H30O5 and a molecular weight of 326.43 g/mol. Its IUPAC name is bis(2-methylbutyl) 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate.

Molecular Properties

Compound Namebis(2-methylbutyl) 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
PubChem CID59090093
Molecular FormulaC18H30O5
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Namebis(2-methylbutyl) 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
SMILESCCC(C)COC(=O)C1CC2OC2CC1C(=O)OCC(C)CC
InChIInChI=1S/C18H30O5/c1-5-11(3)9-21-17(19)13-7-15-16(23-15)8-14(13)18(20)22-10-12(4)6-2/h11-16H,5-10H2,1-4H3
InChIKeyGURWKGUSCMJYNY-UHFFFAOYSA-N
XLogP2.96
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-O-[15-(4-dodecoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypentadecyl] 3-O-dodecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 101310748
diundecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 86223918
4-O-[13-(4-butoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxytridecyl] 3-O-butyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 101310720
4-O-[8-(4-undecoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxyoctyl] 3-O-undecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 101310677
4-O-[4-(4-nonoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxybutyl] 3-O-nonyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 101310635
tetrakis(2-methylpropyl) cyclohexane-1,2,4,5-tetracarboxylate
CID 23444116
2,3-dihydroxypropyl 4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate;bis(4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid)
CID 88832171
bis(prop-2-enyl) (1R,3S,4S,6S)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 92525933
2-methylbutyl acetate
CID 90958828
methane;2-methylbutyl acetate
CID 160631044
[(4R)-4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]methyl (1S)-4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 146536214
ditert-butyl (1R,3S,4S,6R)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 10924504

Frequently Asked Questions

What is the IUPAC name of bis(2-methylbutyl) 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate?
The IUPAC name of bis(2-methylbutyl) 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate (CID 59090093) is bis(2-methylbutyl) 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate.
What is the SMILES notation for bis(2-methylbutyl) 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate?
The canonical SMILES for bis(2-methylbutyl) 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate is CCC(C)COC(=O)C1CC2OC2CC1C(=O)OCC(C)CC.
What is the InChIKey of bis(2-methylbutyl) 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate?
The InChIKey is GURWKGUSCMJYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O5/c1-5-11(3)9-21-17(19)13-7-15-16(23-15)8-14(13)18(20)22-10-12(4)6-2/h11-16H,5-10H2,1-4H3.
What are the key properties of bis(2-methylbutyl) 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate?
bis(2-methylbutyl) 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate has a molecular weight of 326.43 g/mol, XLogP of 2.96, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylbutyl) 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate is sourced from PubChem (CID 59090093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).