benzyl 3,3-dimethoxybutanoate

C13H18O4 — CID 134185532

IUPACbenzyl 3,3-dimethoxybutanoate
SMILESCOC(C)(CC(=O)OCc1ccccc1)OC
InChIInChI=1S/C13H18O4/c1-13(15-2,16-3)9-12(14)17-10-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3
InChIKeyVZSPNVMIKAWXGI-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.13
Rot. Bonds6

About benzyl 3,3-dimethoxybutanoate

benzyl 3,3-dimethoxybutanoate (PubChem CID 134185532) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is benzyl 3,3-dimethoxybutanoate.

Molecular Properties

Compound Namebenzyl 3,3-dimethoxybutanoate
PubChem CID134185532
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namebenzyl 3,3-dimethoxybutanoate
SMILESCOC(C)(CC(=O)OCc1ccccc1)OC
InChIInChI=1S/C13H18O4/c1-13(15-2,16-3)9-12(14)17-10-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3
InChIKeyVZSPNVMIKAWXGI-UHFFFAOYSA-N
XLogP2.13
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-amino-3,3-dimethyl-4-oxobutanoate
CID 160826290
benzyl 3,3,4-trimethylpentanoate
CID 162413973
tribenzyl 2-aminopropane-1,2,3-tricarboxylate
CID 44511346
benzyl 3,3-dimethylpent-4-enoate
CID 13236797
benzyl propanoate;hydrochloride
CID 140986165
1-O-benzyl 4-O-ethyl (2S)-2-amino-2-methylbutanedioate
CID 101047093
benzyl (4E)-4-amino-4-hydroxyimino-3,3-dimethylbutanoate
CID 123384923
dibenzyl (2R)-2-benzyl-2-hydroxybutanedioate
CID 102160237
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
benzyl (3R)-3-hydroxy-4,4-dimethylpentanoate
CID 11207095
benzyl 4-amino-2,2-dimethyl-4-oxobutanoate
CID 66875161
benzyl 2-(3,3-dimethylbutanoylamino)acetate
CID 78799807

Frequently Asked Questions

What is the IUPAC name of benzyl 3,3-dimethoxybutanoate?
The IUPAC name of benzyl 3,3-dimethoxybutanoate (CID 134185532) is benzyl 3,3-dimethoxybutanoate.
What is the SMILES notation for benzyl 3,3-dimethoxybutanoate?
The canonical SMILES for benzyl 3,3-dimethoxybutanoate is COC(C)(CC(=O)OCc1ccccc1)OC.
What is the InChIKey of benzyl 3,3-dimethoxybutanoate?
The InChIKey is VZSPNVMIKAWXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-13(15-2,16-3)9-12(14)17-10-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3.
What are the key properties of benzyl 3,3-dimethoxybutanoate?
benzyl 3,3-dimethoxybutanoate has a molecular weight of 238.28 g/mol, XLogP of 2.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3,3-dimethoxybutanoate is sourced from PubChem (CID 134185532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).