5-O-(3,3-dimethylbutyl) 2-O-propan-2-yl furan-2,5-dicarboxylate

C15H22O5 — CID 174191694

IUPAC5-O-(3,3-dimethylbutyl) 2-O-propan-2-yl furan-2,5-dicarboxylate
SMILESCC(C)OC(=O)c1ccc(C(=O)OCCC(C)(C)C)o1
InChIInChI=1S/C15H22O5/c1-10(2)19-14(17)12-7-6-11(20-12)13(16)18-9-8-15(3,4)5/h6-7,10H,8-9H2,1-5H3
InChIKeyBCQPUNRUBRRKBQ-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.44
Rot. Bonds5

About 5-O-(3,3-dimethylbutyl) 2-O-propan-2-yl furan-2,5-dicarboxylate

5-O-(3,3-dimethylbutyl) 2-O-propan-2-yl furan-2,5-dicarboxylate (PubChem CID 174191694) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is 5-O-(3,3-dimethylbutyl) 2-O-propan-2-yl furan-2,5-dicarboxylate.

Molecular Properties

Compound Name5-O-(3,3-dimethylbutyl) 2-O-propan-2-yl furan-2,5-dicarboxylate
PubChem CID174191694
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name5-O-(3,3-dimethylbutyl) 2-O-propan-2-yl furan-2,5-dicarboxylate
SMILESCC(C)OC(=O)c1ccc(C(=O)OCCC(C)(C)C)o1
InChIInChI=1S/C15H22O5/c1-10(2)19-14(17)12-7-6-11(20-12)13(16)18-9-8-15(3,4)5/h6-7,10H,8-9H2,1-5H3
InChIKeyBCQPUNRUBRRKBQ-UHFFFAOYSA-N
XLogP3.44
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-O-[2-(3-hydroxy-3-methylbutoxy)ethyl] 2-O-propan-2-yl furan-2,5-dicarboxylate
CID 166151626
propan-2-yl 5-methylfuran-2-carboxylate
CID 60643123
4-O-(1-aminoethyl) 1-O-(3,3-dimethylbutyl) benzene-1,4-dicarboxylate
CID 138577922
bis(6-methylheptyl) furan-2,5-dicarboxylate
CID 126569599
5-[2-[5-[2-(5-carboxyfuran-2-carbonyl)oxyethoxycarbonyl]furan-2-carbonyl]oxyethoxycarbonyl]furan-2-carboxylic acid;ethane
CID 145318532
2-hydroxyethyl 5-(2-methoxy-4-methylpentan-2-yl)furan-2-carboxylate
CID 126732371
propan-2-yl 5-(1-amino-4,4-dimethylpentyl)thiophene-2-carboxylate
CID 71202646
propan-2-yl 4-[(2R)-5,5-dimethylhexan-2-yl]benzoate
CID 58353931
propan-2-yl 4-ethylbenzoate
CID 583760
bis(3,3,5-trimethylhexyl) benzene-1,2-dicarboxylate
CID 71346717
3-methoxypropyl 5-acetylfuran-2-carboxylate
CID 90295960
ethyl 5-(2,2-dimethylpropyl)furan-2-carboxylate
CID 59637083

Frequently Asked Questions

What is the IUPAC name of 5-O-(3,3-dimethylbutyl) 2-O-propan-2-yl furan-2,5-dicarboxylate?
The IUPAC name of 5-O-(3,3-dimethylbutyl) 2-O-propan-2-yl furan-2,5-dicarboxylate (CID 174191694) is 5-O-(3,3-dimethylbutyl) 2-O-propan-2-yl furan-2,5-dicarboxylate.
What is the SMILES notation for 5-O-(3,3-dimethylbutyl) 2-O-propan-2-yl furan-2,5-dicarboxylate?
The canonical SMILES for 5-O-(3,3-dimethylbutyl) 2-O-propan-2-yl furan-2,5-dicarboxylate is CC(C)OC(=O)c1ccc(C(=O)OCCC(C)(C)C)o1.
What is the InChIKey of 5-O-(3,3-dimethylbutyl) 2-O-propan-2-yl furan-2,5-dicarboxylate?
The InChIKey is BCQPUNRUBRRKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5/c1-10(2)19-14(17)12-7-6-11(20-12)13(16)18-9-8-15(3,4)5/h6-7,10H,8-9H2,1-5H3.
What are the key properties of 5-O-(3,3-dimethylbutyl) 2-O-propan-2-yl furan-2,5-dicarboxylate?
5-O-(3,3-dimethylbutyl) 2-O-propan-2-yl furan-2,5-dicarboxylate has a molecular weight of 282.34 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(3,3-dimethylbutyl) 2-O-propan-2-yl furan-2,5-dicarboxylate is sourced from PubChem (CID 174191694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).