dibutyl 7-oxabicyclo[2.2.1]heptane-1,2-dicarboxylate

C16H26O5 — CID 101310464

IUPACdibutyl 7-oxabicyclo[2.2.1]heptane-1,2-dicarboxylate
SMILESCCCCOC(=O)C1CC2CCC1(C(=O)OCCCC)O2
InChIInChI=1S/C16H26O5/c1-3-5-9-19-14(17)13-11-12-7-8-16(13,21-12)15(18)20-10-6-4-2/h12-13H,3-11H2,1-2H3
InChIKeyFJVIAVNDNMZUCA-UHFFFAOYSA-N
MW298.38 g/mol
LogP2.61
Rot. Bonds8

About dibutyl 7-oxabicyclo[2.2.1]heptane-1,2-dicarboxylate

dibutyl 7-oxabicyclo[2.2.1]heptane-1,2-dicarboxylate (PubChem CID 101310464) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is dibutyl 7-oxabicyclo[2.2.1]heptane-1,2-dicarboxylate.

Molecular Properties

Compound Namedibutyl 7-oxabicyclo[2.2.1]heptane-1,2-dicarboxylate
PubChem CID101310464
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Namedibutyl 7-oxabicyclo[2.2.1]heptane-1,2-dicarboxylate
SMILESCCCCOC(=O)C1CC2CCC1(C(=O)OCCCC)O2
InChIInChI=1S/C16H26O5/c1-3-5-9-19-14(17)13-11-12-7-8-16(13,21-12)15(18)20-10-6-4-2/h12-13H,3-11H2,1-2H3
InChIKeyFJVIAVNDNMZUCA-UHFFFAOYSA-N
XLogP2.61
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

didocosyl 6-oxabicyclo[3.1.1]heptane-1,2-dicarboxylate
CID 101310607
didodecyl 7-oxabicyclo[4.1.0]heptane-1,2-dicarboxylate
CID 101310518
diheptadecyl 7-oxabicyclo[4.1.0]heptane-1,2-dicarboxylate
CID 101310561
butyl 2,2-dimethylcyclopropane-1-carboxylate
CID 12505854
dioctyl 1-methylcyclohexane-1,2-dicarboxylate
CID 20552029
butyl (2S,3S)-7-oxospiro[2.4]heptane-2-carboxylate
CID 15496932
1,2,3-tris(butoxycarbonyl)pyrrolidine-2-carboxylic acid
CID 151020581
nonyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 58963703
butyl 2-(3-cyclopentyloxypropyl)oxirane-2-carboxylate
CID 54421936
butyl 1-amino-3-methoxycyclohexane-1-carboxylate
CID 151543053
3-O-butyl 1-O-pentyl cyclohexane-1,3-dicarboxylate
CID 66984581
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

Frequently Asked Questions

What is the IUPAC name of dibutyl 7-oxabicyclo[2.2.1]heptane-1,2-dicarboxylate?
The IUPAC name of dibutyl 7-oxabicyclo[2.2.1]heptane-1,2-dicarboxylate (CID 101310464) is dibutyl 7-oxabicyclo[2.2.1]heptane-1,2-dicarboxylate.
What is the SMILES notation for dibutyl 7-oxabicyclo[2.2.1]heptane-1,2-dicarboxylate?
The canonical SMILES for dibutyl 7-oxabicyclo[2.2.1]heptane-1,2-dicarboxylate is CCCCOC(=O)C1CC2CCC1(C(=O)OCCCC)O2.
What is the InChIKey of dibutyl 7-oxabicyclo[2.2.1]heptane-1,2-dicarboxylate?
The InChIKey is FJVIAVNDNMZUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O5/c1-3-5-9-19-14(17)13-11-12-7-8-16(13,21-12)15(18)20-10-6-4-2/h12-13H,3-11H2,1-2H3.
What are the key properties of dibutyl 7-oxabicyclo[2.2.1]heptane-1,2-dicarboxylate?
dibutyl 7-oxabicyclo[2.2.1]heptane-1,2-dicarboxylate has a molecular weight of 298.38 g/mol, XLogP of 2.61, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 7-oxabicyclo[2.2.1]heptane-1,2-dicarboxylate is sourced from PubChem (CID 101310464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).