bis(3-methylbutanoyloxy)methyl 3-methylbutanoate

C16H28O6 — CID 167684168

IUPACbis(3-methylbutanoyloxy)methyl 3-methylbutanoate
SMILESCC(C)CC(=O)OC(OC(=O)CC(C)C)OC(=O)CC(C)C
InChIInChI=1S/C16H28O6/c1-10(2)7-13(17)20-16(21-14(18)8-11(3)4)22-15(19)9-12(5)6/h10-12,16H,7-9H2,1-6H3
InChIKeyVZAPQULXVDWMRU-UHFFFAOYSA-N
MW316.39 g/mol
LogP3.04
Rot. Bonds9

About bis(3-methylbutanoyloxy)methyl 3-methylbutanoate

bis(3-methylbutanoyloxy)methyl 3-methylbutanoate (PubChem CID 167684168) has the molecular formula C16H28O6 and a molecular weight of 316.39 g/mol. Its IUPAC name is bis(3-methylbutanoyloxy)methyl 3-methylbutanoate.

Molecular Properties

Compound Namebis(3-methylbutanoyloxy)methyl 3-methylbutanoate
PubChem CID167684168
Molecular FormulaC16H28O6
Molecular Weight316.39 g/mol
Exact Mass316.19
IUPAC Namebis(3-methylbutanoyloxy)methyl 3-methylbutanoate
SMILESCC(C)CC(=O)OC(OC(=O)CC(C)C)OC(=O)CC(C)C
InChIInChI=1S/C16H28O6/c1-10(2)7-13(17)20-16(21-14(18)8-11(3)4)22-15(19)9-12(5)6/h10-12,16H,7-9H2,1-6H3
InChIKeyVZAPQULXVDWMRU-UHFFFAOYSA-N
XLogP3.04
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,1,1,3,3,3-hexafluoropropan-2-yl 3-methylbutanoate
CID 162592800
sulfanyl 3-methylbutanoate
CID 22000008
3-methylbutaneperoxoic acid;hydrate
CID 174845588
dicyclopropylmethyl 3-methylbutanoate
CID 58845712
(Z)-but-2-enedioic acid;propan-2-yl 3-methylbutanoate
CID 175001165
azane;methyl 3-methylbutanoate;hydrochloride
CID 175434492
calcium;hydride;3-methylbutaneperoxoic acid
CID 174798211
bis(3-methylbutanoyloxy)boranyl 3-methylbutanoate
CID 87718355
2-methylpropyl 2-methylpropanoate;propan-2-yl 3-methylbutanoate
CID 167651922
3-methylbutanoyl 2-methylbutanoate
CID 87157626
3-methylbutanoyl 3,3-dimethylbutanoate
CID 88822911
nitroso 3-methylbutanoate
CID 174302383

Frequently Asked Questions

What is the IUPAC name of bis(3-methylbutanoyloxy)methyl 3-methylbutanoate?
The IUPAC name of bis(3-methylbutanoyloxy)methyl 3-methylbutanoate (CID 167684168) is bis(3-methylbutanoyloxy)methyl 3-methylbutanoate.
What is the SMILES notation for bis(3-methylbutanoyloxy)methyl 3-methylbutanoate?
The canonical SMILES for bis(3-methylbutanoyloxy)methyl 3-methylbutanoate is CC(C)CC(=O)OC(OC(=O)CC(C)C)OC(=O)CC(C)C.
What is the InChIKey of bis(3-methylbutanoyloxy)methyl 3-methylbutanoate?
The InChIKey is VZAPQULXVDWMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O6/c1-10(2)7-13(17)20-16(21-14(18)8-11(3)4)22-15(19)9-12(5)6/h10-12,16H,7-9H2,1-6H3.
What are the key properties of bis(3-methylbutanoyloxy)methyl 3-methylbutanoate?
bis(3-methylbutanoyloxy)methyl 3-methylbutanoate has a molecular weight of 316.39 g/mol, XLogP of 3.04, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methylbutanoyloxy)methyl 3-methylbutanoate is sourced from PubChem (CID 167684168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).