benzyl 2-methylbutanoate;2,3-dihydroxypropyl 2,2-dimethylbutanoate;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate

C39H62O8 — CID 91041600

IUPACbenzyl 2-methylbutanoate;2,3-dihydroxypropyl 2,2-dimethylbutanoate;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OCC(O)CO.CCC(C)C(=O)OCc1ccccc1
InChIInChI=1S/C18H28O2.C12H16O2.C9H18O4/c1-4-18(2,3)17(19)20-14-9-12-8-13(14)16-11-6-5-10(7-11)15(12)16;1-3-10(2)12(13)14-9-11-7-5-4-6-8-11;1-4-9(2,3)8(12)13-6-7(11)5-10/h10-16H,4-9H2,1-3H3;4-8,10H,3,9H2,1-2H3;7,10-11H,4-6H2,1-3H3
InChIKeyULPIFQCYNNEFPV-UHFFFAOYSA-N
MW658.92 g/mol
LogP7.13
Rot. Bonds12

About benzyl 2-methylbutanoate;2,3-dihydroxypropyl 2,2-dimethylbutanoate;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate

benzyl 2-methylbutanoate;2,3-dihydroxypropyl 2,2-dimethylbutanoate;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate (PubChem CID 91041600) has the molecular formula C39H62O8 and a molecular weight of 658.92 g/mol. Its IUPAC name is benzyl 2-methylbutanoate;2,3-dihydroxypropyl 2,2-dimethylbutanoate;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Namebenzyl 2-methylbutanoate;2,3-dihydroxypropyl 2,2-dimethylbutanoate;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate
PubChem CID91041600
Molecular FormulaC39H62O8
Molecular Weight658.92 g/mol
Exact Mass658.44
IUPAC Namebenzyl 2-methylbutanoate;2,3-dihydroxypropyl 2,2-dimethylbutanoate;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OCC(O)CO.CCC(C)C(=O)OCc1ccccc1
InChIInChI=1S/C18H28O2.C12H16O2.C9H18O4/c1-4-18(2,3)17(19)20-14-9-12-8-13(14)16-11-6-5-10(7-11)15(12)16;1-3-10(2)12(13)14-9-11-7-5-4-6-8-11;1-4-9(2,3)8(12)13-6-7(11)5-10/h10-16H,4-9H2,1-3H3;4-8,10H,3,9H2,1-2H3;7,10-11H,4-6H2,1-3H3
InChIKeyULPIFQCYNNEFPV-UHFFFAOYSA-N
XLogP7.13
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.92
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

Analyze benzyl 2-methylbutanoate;2,3-dihydroxypropyl 2,2-dimethylbutanoate;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate with MolForge

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Related Compounds

methoxymethanol;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate
CID 158143407
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
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
2,2-dimethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)butanamide;methane;2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylbutanoate;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate
CID 158520077
2,3-dihydroxypropyl 2,2-dimethylbutanoate;oxolan-2-ylmethyl 2-methylbutanoate
CID 159604841
benzyl 2-methylbutanoate;(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 163916374
1-O-anthracen-2-yl 3-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 5-O-[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate
CID 134461978
2-bicyclo[2.2.1]heptanylmethoxymethyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;2-bicyclo[2.2.1]heptanylmethoxymethyl 10-(2-methylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 161083585
(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate
CID 18336307
benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310
1-adamantylmethoxymethyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;1-adamantylmethoxymethyl 10-(2-methylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 162094763
benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
CID 165018733

Frequently Asked Questions

What is the IUPAC name of benzyl 2-methylbutanoate;2,3-dihydroxypropyl 2,2-dimethylbutanoate;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate?
The IUPAC name of benzyl 2-methylbutanoate;2,3-dihydroxypropyl 2,2-dimethylbutanoate;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate (CID 91041600) is benzyl 2-methylbutanoate;2,3-dihydroxypropyl 2,2-dimethylbutanoate;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate.
What is the SMILES notation for benzyl 2-methylbutanoate;2,3-dihydroxypropyl 2,2-dimethylbutanoate;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate?
The canonical SMILES for benzyl 2-methylbutanoate;2,3-dihydroxypropyl 2,2-dimethylbutanoate;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OCC(O)CO.CCC(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-methylbutanoate;2,3-dihydroxypropyl 2,2-dimethylbutanoate;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate?
The InChIKey is ULPIFQCYNNEFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2.C12H16O2.C9H18O4/c1-4-18(2,3)17(19)20-14-9-12-8-13(14)16-11-6-5-10(7-11)15(12)16;1-3-10(2)12(13)14-9-11-7-5-4-6-8-11;1-4-9(2,3)8(12)13-6-7(11)5-10/h10-16H,4-9H2,1-3H3;4-8,10H,3,9H2,1-2H3;7,10-11H,4-6H2,1-3H3.
What are the key properties of benzyl 2-methylbutanoate;2,3-dihydroxypropyl 2,2-dimethylbutanoate;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate?
benzyl 2-methylbutanoate;2,3-dihydroxypropyl 2,2-dimethylbutanoate;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate has a molecular weight of 658.92 g/mol, XLogP of 7.13, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methylbutanoate;2,3-dihydroxypropyl 2,2-dimethylbutanoate;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate is sourced from PubChem (CID 91041600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).