benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate

C20H32O4 — CID 165018733

IUPACbenzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OCc1ccccc1
InChIInChI=1S/C13H18O2.C7H14O2/c1-4-13(2,3)12(14)15-10-11-8-6-5-7-9-11;1-5-7(2,3)6(8)9-4/h5-9H,4,10H2,1-3H3;5H2,1-4H3
InChIKeyKVEBOBQYIXJGEE-UHFFFAOYSA-N
MW336.47 g/mol
LogP4.76
Rot. Bonds6

About benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate

benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate (PubChem CID 165018733) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Namebenzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
PubChem CID165018733
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Namebenzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OCc1ccccc1
InChIInChI=1S/C13H18O2.C7H14O2/c1-4-13(2,3)12(14)15-10-11-8-6-5-7-9-11;1-5-7(2,3)6(8)9-4/h5-9H,4,10H2,1-3H3;5H2,1-4H3
InChIKeyKVEBOBQYIXJGEE-UHFFFAOYSA-N
XLogP4.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2,2-dimethylbutanoate;benzyl 2-methylprop-2-enoate;2,2-dimethylbutanoic acid;methane;methyl 2,2-dimethylbutanoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;phosphanide
CID 158771816
benzyl 2,2-dimethylbutanoate;1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylic acid
CID 123711022
methyl 2,2-dimethyl-3-(phenylmethoxycarbonylamino)propanoate
CID 15042555
benzyl (2S)-2-amino-2-methylbutanoate
CID 15660566
benzyl 4-amino-2,2-dimethyl-4-oxobutanoate
CID 66875161
2-(1-methoxy-2-methyl-1-oxobutan-2-yl)-2,4-dimethyl-4-phenylmethoxycarbonylhexanoic acid
CID 58004877
benzyl 5-amino-2,2-dimethyl-5-oxopentanoate
CID 167080200
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
3-O-benzyl 1-O-methyl 2,2-dibutylpropanedioate
CID 174832525
benzyl 2,2-dimethyl-4-phenylhexanoate
CID 20596745
azane;carbamic acid;methyl 2,2-dimethyl-3-phenylpropanoate
CID 174615049
benzyl (2S)-2-hydroxy-2-phenylbutanoate
CID 155930279

Frequently Asked Questions

What is the IUPAC name of benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate?
The IUPAC name of benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate (CID 165018733) is benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate.
What is the SMILES notation for benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate?
The canonical SMILES for benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate?
The InChIKey is KVEBOBQYIXJGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2.C7H14O2/c1-4-13(2,3)12(14)15-10-11-8-6-5-7-9-11;1-5-7(2,3)6(8)9-4/h5-9H,4,10H2,1-3H3;5H2,1-4H3.
What are the key properties of benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate?
benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate has a molecular weight of 336.47 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 165018733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).