benzyl 2,2-dimethylbutanoate;methane;2-methylbutanoic acid;4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl 2-methylbutanoate;4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl 2-methylbutanoate

C56H104O10 — CID 165048970

IUPACbenzyl 2,2-dimethylbutanoate;methane;2-methylbutanoic acid;4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl 2-methylbutanoate;4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl 2-methylbutanoate
SMILESC.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OCc1ccccc1.CCC(C)C(=O)O.CCC(C)C(=O)OC1CC2CC1C1C2CC2OC21.CCC(C)C(=O)OC1CC2CC1C1CC3OC3C21
InChIInChI=1S/2C15H22O3.C13H18O2.C5H10O2.8CH4/c1-3-7(2)15(16)18-11-5-8-4-10(11)13-9(8)6-12-14(13)17-12;1-3-7(2)15(16)18-11-5-8-4-9(11)10-6-12-14(17-12)13(8)10;1-4-13(2,3)12(14)15-10-11-8-6-5-7-9-11;1-3-4(2)5(6)7;;;;;;;;/h2*7-14H,3-6H2,1-2H3;5-9H,4,10H2,1-3H3;4H,3H2,1-2H3,(H,6,7);8*1H4
InChIKeyPIZISLKXCUJDCO-UHFFFAOYSA-N
MW937.44 g/mol
LogP14.15
Rot. Bonds12

About benzyl 2,2-dimethylbutanoate;methane;2-methylbutanoic acid;4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl 2-methylbutanoate;4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl 2-methylbutanoate

benzyl 2,2-dimethylbutanoate;methane;2-methylbutanoic acid;4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl 2-methylbutanoate;4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl 2-methylbutanoate (PubChem CID 165048970) has the molecular formula C56H104O10 and a molecular weight of 937.44 g/mol. Its IUPAC name is benzyl 2,2-dimethylbutanoate;methane;2-methylbutanoic acid;4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl 2-methylbutanoate;4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl 2-methylbutanoate.

Molecular Properties

Compound Namebenzyl 2,2-dimethylbutanoate;methane;2-methylbutanoic acid;4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl 2-methylbutanoate;4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl 2-methylbutanoate
PubChem CID165048970
Molecular FormulaC56H104O10
Molecular Weight937.44 g/mol
Exact Mass936.76
IUPAC Namebenzyl 2,2-dimethylbutanoate;methane;2-methylbutanoic acid;4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl 2-methylbutanoate;4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl 2-methylbutanoate
SMILESC.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OCc1ccccc1.CCC(C)C(=O)O.CCC(C)C(=O)OC1CC2CC1C1C2CC2OC21.CCC(C)C(=O)OC1CC2CC1C1CC3OC3C21
InChIInChI=1S/2C15H22O3.C13H18O2.C5H10O2.8CH4/c1-3-7(2)15(16)18-11-5-8-4-10(11)13-9(8)6-12-14(13)17-12;1-3-7(2)15(16)18-11-5-8-4-9(11)10-6-12-14(17-12)13(8)10;1-4-13(2,3)12(14)15-10-11-8-6-5-7-9-11;1-3-4(2)5(6)7;;;;;;;;/h2*7-14H,3-6H2,1-2H3;5-9H,4,10H2,1-3H3;4H,3H2,1-2H3,(H,6,7);8*1H4
InChIKeyPIZISLKXCUJDCO-UHFFFAOYSA-N
XLogP14.15
TPSA141.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.44
LogP ≤ 514.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze benzyl 2,2-dimethylbutanoate;methane;2-methylbutanoic acid;4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl 2-methylbutanoate;4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl 2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 2,2-dimethylbutanoate;methane;2-methylbutanoic acid;4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl 2-methylbutanoate;4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl 2-methylbutanoate?
The IUPAC name of benzyl 2,2-dimethylbutanoate;methane;2-methylbutanoic acid;4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl 2-methylbutanoate;4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl 2-methylbutanoate (CID 165048970) is benzyl 2,2-dimethylbutanoate;methane;2-methylbutanoic acid;4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl 2-methylbutanoate;4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl 2-methylbutanoate.
What is the SMILES notation for benzyl 2,2-dimethylbutanoate;methane;2-methylbutanoic acid;4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl 2-methylbutanoate;4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl 2-methylbutanoate?
The canonical SMILES for benzyl 2,2-dimethylbutanoate;methane;2-methylbutanoic acid;4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl 2-methylbutanoate;4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl 2-methylbutanoate is C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OCc1ccccc1.CCC(C)C(=O)O.CCC(C)C(=O)OC1CC2CC1C1C2CC2OC21.CCC(C)C(=O)OC1CC2CC1C1CC3OC3C21.
What is the InChIKey of benzyl 2,2-dimethylbutanoate;methane;2-methylbutanoic acid;4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl 2-methylbutanoate;4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl 2-methylbutanoate?
The InChIKey is PIZISLKXCUJDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H22O3.C13H18O2.C5H10O2.8CH4/c1-3-7(2)15(16)18-11-5-8-4-10(11)13-9(8)6-12-14(13)17-12;1-3-7(2)15(16)18-11-5-8-4-9(11)10-6-12-14(17-12)13(8)10;1-4-13(2,3)12(14)15-10-11-8-6-5-7-9-11;1-3-4(2)5(6)7;;;;;;;;/h2*7-14H,3-6H2,1-2H3;5-9H,4,10H2,1-3H3;4H,3H2,1-2H3,(H,6,7);8*1H4.
What are the key properties of benzyl 2,2-dimethylbutanoate;methane;2-methylbutanoic acid;4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl 2-methylbutanoate;4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl 2-methylbutanoate?
benzyl 2,2-dimethylbutanoate;methane;2-methylbutanoic acid;4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl 2-methylbutanoate;4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl 2-methylbutanoate has a molecular weight of 937.44 g/mol, XLogP of 14.15, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,2-dimethylbutanoate;methane;2-methylbutanoic acid;4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl 2-methylbutanoate;4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl 2-methylbutanoate is sourced from PubChem (CID 165048970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).