ethyl 3-tert-butyl-4,4-dimethylpentanoate

C13H26O2 — CID 22372628

IUPACethyl 3-tert-butyl-4,4-dimethylpentanoate
SMILESCCOC(=O)CC(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C13H26O2/c1-8-15-11(14)9-10(12(2,3)4)13(5,6)7/h10H,8-9H2,1-7H3
InChIKeyIHWLAMPLIVFSFA-UHFFFAOYSA-N
MW214.35 g/mol
LogP3.65
Rot. Bonds3

About ethyl 3-tert-butyl-4,4-dimethylpentanoate

ethyl 3-tert-butyl-4,4-dimethylpentanoate (PubChem CID 22372628) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is ethyl 3-tert-butyl-4,4-dimethylpentanoate.

Molecular Properties

Compound Nameethyl 3-tert-butyl-4,4-dimethylpentanoate
PubChem CID22372628
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Nameethyl 3-tert-butyl-4,4-dimethylpentanoate
SMILESCCOC(=O)CC(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C13H26O2/c1-8-15-11(14)9-10(12(2,3)4)13(5,6)7/h10H,8-9H2,1-7H3
InChIKeyIHWLAMPLIVFSFA-UHFFFAOYSA-N
XLogP3.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tetraethyl pentane-1,2,4,5-tetracarboxylate
CID 12576810
ethyl 3-[(4-ethoxy-4-oxobutan-2-yl)amino]butanoate
CID 121011286
diethyl 2,2,3-trimethylpentanedioate
CID 13244610
ethyl (3S)-4,4-difluoro-3-hydroxypentanoate
CID 122595250
ethyl (3S)-3,5-dimethylhexanoate
CID 12830074
ethyl (3S)-3-methylsulfanylbutanoate
CID 76961471
ethyl 3-[ethoxycarbonyl(ethyl)amino]-4,4-dimethylpentanoate
CID 134521270
ethyl (3R)-3-methylpentanoate
CID 7567160
ethyl (2R)-2,3,3-trimethylbutanoate
CID 59132263
ethyl 3,3-dimethylbutanoate;methane
CID 167622566
ethyl 6-amino-3,4-dimethyl-6-oxohexanoate
CID 59188853
ethyl 3-amino-4,4,4-trifluorobutanoate
CID 2774311

Frequently Asked Questions

What is the IUPAC name of ethyl 3-tert-butyl-4,4-dimethylpentanoate?
The IUPAC name of ethyl 3-tert-butyl-4,4-dimethylpentanoate (CID 22372628) is ethyl 3-tert-butyl-4,4-dimethylpentanoate.
What is the SMILES notation for ethyl 3-tert-butyl-4,4-dimethylpentanoate?
The canonical SMILES for ethyl 3-tert-butyl-4,4-dimethylpentanoate is CCOC(=O)CC(C(C)(C)C)C(C)(C)C.
What is the InChIKey of ethyl 3-tert-butyl-4,4-dimethylpentanoate?
The InChIKey is IHWLAMPLIVFSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2/c1-8-15-11(14)9-10(12(2,3)4)13(5,6)7/h10H,8-9H2,1-7H3.
What are the key properties of ethyl 3-tert-butyl-4,4-dimethylpentanoate?
ethyl 3-tert-butyl-4,4-dimethylpentanoate has a molecular weight of 214.35 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-tert-butyl-4,4-dimethylpentanoate is sourced from PubChem (CID 22372628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).