butan-2-ylbenzene;2,2-dimethylbutanoic acid;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate

C45H74O9 — CID 157231105

IUPACbutan-2-ylbenzene;2,2-dimethylbutanoic acid;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate
SMILESC=C(C)C(=O)OCC(O)COC(=O)C(C)(C)CC.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC1CC2CC1C1CCCC21.CCC(C)c1ccccc1
InChIInChI=1S/C16H26O2.C13H22O5.C10H14.C6H12O2/c1-4-16(2,3)15(17)18-14-9-10-8-13(14)12-7-5-6-11(10)12;1-6-13(4,5)12(16)18-8-10(14)7-17-11(15)9(2)3;1-3-9(2)10-7-5-4-6-8-10;1-4-6(2,3)5(7)8/h10-14H,4-9H2,1-3H3;10,14H,2,6-8H2,1,3-5H3;4-9H,3H2,1-2H3;4H2,1-3H3,(H,7,8)
InChIKeyAUCMXEXDTWVCQG-UHFFFAOYSA-N
MW759.08 g/mol
LogP9.94
Rot. Bonds14

About butan-2-ylbenzene;2,2-dimethylbutanoic acid;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate

butan-2-ylbenzene;2,2-dimethylbutanoic acid;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate (PubChem CID 157231105) has the molecular formula C45H74O9 and a molecular weight of 759.08 g/mol. Its IUPAC name is butan-2-ylbenzene;2,2-dimethylbutanoic acid;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Namebutan-2-ylbenzene;2,2-dimethylbutanoic acid;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate
PubChem CID157231105
Molecular FormulaC45H74O9
Molecular Weight759.08 g/mol
Exact Mass758.53
IUPAC Namebutan-2-ylbenzene;2,2-dimethylbutanoic acid;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate
SMILESC=C(C)C(=O)OCC(O)COC(=O)C(C)(C)CC.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC1CC2CC1C1CCCC21.CCC(C)c1ccccc1
InChIInChI=1S/C16H26O2.C13H22O5.C10H14.C6H12O2/c1-4-16(2,3)15(17)18-14-9-10-8-13(14)12-7-5-6-11(10)12;1-6-13(4,5)12(16)18-8-10(14)7-17-11(15)9(2)3;1-3-9(2)10-7-5-4-6-8-10;1-4-6(2,3)5(7)8/h10-14H,4-9H2,1-3H3;10,14H,2,6-8H2,1,3-5H3;4-9H,3H2,1-2H3;4H2,1-3H3,(H,7,8)
InChIKeyAUCMXEXDTWVCQG-UHFFFAOYSA-N
XLogP9.94
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.08
LogP ≤ 59.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze butan-2-ylbenzene;2,2-dimethylbutanoic acid;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of butan-2-ylbenzene;2,2-dimethylbutanoic acid;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate?
The IUPAC name of butan-2-ylbenzene;2,2-dimethylbutanoic acid;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate (CID 157231105) is butan-2-ylbenzene;2,2-dimethylbutanoic acid;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate.
What is the SMILES notation for butan-2-ylbenzene;2,2-dimethylbutanoic acid;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate?
The canonical SMILES for butan-2-ylbenzene;2,2-dimethylbutanoic acid;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate is C=C(C)C(=O)OCC(O)COC(=O)C(C)(C)CC.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC1CC2CC1C1CCCC21.CCC(C)c1ccccc1.
What is the InChIKey of butan-2-ylbenzene;2,2-dimethylbutanoic acid;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate?
The InChIKey is AUCMXEXDTWVCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2.C13H22O5.C10H14.C6H12O2/c1-4-16(2,3)15(17)18-14-9-10-8-13(14)12-7-5-6-11(10)12;1-6-13(4,5)12(16)18-8-10(14)7-17-11(15)9(2)3;1-3-9(2)10-7-5-4-6-8-10;1-4-6(2,3)5(7)8/h10-14H,4-9H2,1-3H3;10,14H,2,6-8H2,1,3-5H3;4-9H,3H2,1-2H3;4H2,1-3H3,(H,7,8).
What are the key properties of butan-2-ylbenzene;2,2-dimethylbutanoic acid;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate?
butan-2-ylbenzene;2,2-dimethylbutanoic acid;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate has a molecular weight of 759.08 g/mol, XLogP of 9.94, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ylbenzene;2,2-dimethylbutanoic acid;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate is sourced from PubChem (CID 157231105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).