bis(cyclobutyl 2-methylpropanoate);propan-2-yl 2-methylpropanoate

C23H42O6 — CID 160656164

IUPACbis(cyclobutyl 2-methylpropanoate);propan-2-yl 2-methylpropanoate
SMILESCC(C)C(=O)OC1CCC1.CC(C)C(=O)OC1CCC1.CC(C)OC(=O)C(C)C
InChIInChI=1S/2C8H14O2.C7H14O2/c2*1-6(2)8(9)10-7-4-3-5-7;1-5(2)7(8)9-6(3)4/h2*6-7H,3-5H2,1-2H3;5-6H,1-4H3
InChIKeyRLBPMFGTYXENAG-UHFFFAOYSA-N
MW414.58 g/mol
LogP5.07
Rot. Bonds6

About bis(cyclobutyl 2-methylpropanoate);propan-2-yl 2-methylpropanoate

bis(cyclobutyl 2-methylpropanoate);propan-2-yl 2-methylpropanoate (PubChem CID 160656164) has the molecular formula C23H42O6 and a molecular weight of 414.58 g/mol. Its IUPAC name is bis(cyclobutyl 2-methylpropanoate);propan-2-yl 2-methylpropanoate.

Molecular Properties

Compound Namebis(cyclobutyl 2-methylpropanoate);propan-2-yl 2-methylpropanoate
PubChem CID160656164
Molecular FormulaC23H42O6
Molecular Weight414.58 g/mol
Exact Mass414.30
IUPAC Namebis(cyclobutyl 2-methylpropanoate);propan-2-yl 2-methylpropanoate
SMILESCC(C)C(=O)OC1CCC1.CC(C)C(=O)OC1CCC1.CC(C)OC(=O)C(C)C
InChIInChI=1S/2C8H14O2.C7H14O2/c2*1-6(2)8(9)10-7-4-3-5-7;1-5(2)7(8)9-6(3)4/h2*6-7H,3-5H2,1-2H3;5-6H,1-4H3
InChIKeyRLBPMFGTYXENAG-UHFFFAOYSA-N
XLogP5.07
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.58
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(cyclobutyl 2-methylpropanoate);propan-2-yl 2-methylpropanoate?
The IUPAC name of bis(cyclobutyl 2-methylpropanoate);propan-2-yl 2-methylpropanoate (CID 160656164) is bis(cyclobutyl 2-methylpropanoate);propan-2-yl 2-methylpropanoate.
What is the SMILES notation for bis(cyclobutyl 2-methylpropanoate);propan-2-yl 2-methylpropanoate?
The canonical SMILES for bis(cyclobutyl 2-methylpropanoate);propan-2-yl 2-methylpropanoate is CC(C)C(=O)OC1CCC1.CC(C)C(=O)OC1CCC1.CC(C)OC(=O)C(C)C.
What is the InChIKey of bis(cyclobutyl 2-methylpropanoate);propan-2-yl 2-methylpropanoate?
The InChIKey is RLBPMFGTYXENAG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H14O2.C7H14O2/c2*1-6(2)8(9)10-7-4-3-5-7;1-5(2)7(8)9-6(3)4/h2*6-7H,3-5H2,1-2H3;5-6H,1-4H3.
What are the key properties of bis(cyclobutyl 2-methylpropanoate);propan-2-yl 2-methylpropanoate?
bis(cyclobutyl 2-methylpropanoate);propan-2-yl 2-methylpropanoate has a molecular weight of 414.58 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclobutyl 2-methylpropanoate);propan-2-yl 2-methylpropanoate is sourced from PubChem (CID 160656164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).