tert-butyl 3-ethylheptanoate

C13H26O2 — CID 545580

IUPACtert-butyl 3-ethylheptanoate
SMILESCCCCC(CC)CC(=O)OC(C)(C)C
InChIInChI=1S/C13H26O2/c1-6-8-9-11(7-2)10-12(14)15-13(3,4)5/h11H,6-10H2,1-5H3
InChIKeyDYNABLLWIDHPDH-UHFFFAOYSA-N
MW214.35 g/mol
LogP3.93
Rot. Bonds6

About tert-butyl 3-ethylheptanoate

tert-butyl 3-ethylheptanoate (PubChem CID 545580) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is tert-butyl 3-ethylheptanoate.

Molecular Properties

Compound Nametert-butyl 3-ethylheptanoate
PubChem CID545580
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Nametert-butyl 3-ethylheptanoate
SMILESCCCCC(CC)CC(=O)OC(C)(C)C
InChIInChI=1S/C13H26O2/c1-6-8-9-11(7-2)10-12(14)15-13(3,4)5/h11H,6-10H2,1-5H3
InChIKeyDYNABLLWIDHPDH-UHFFFAOYSA-N
XLogP3.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 3-[2-(3-methyldioxiran-3-yl)ethyl]heptanoate
CID 141483503
3-ethylheptaneperoxoic acid
CID 54542102
tert-butyl (3R)-6-cyclohexyl-3-ethylhexanoate
CID 173240680
5-ethyl-2-hydroxy-2-methylnonan-3-one
CID 103446069
tert-butyl (3S)-3-aminodecanoate
CID 165357180
tert-butyl (3S,5R)-3-amino-5-methylnonanoate
CID 86594296
tert-butyl 3-methyloctanoate
CID 118562795
ditert-butyl 3-(2-hydroxyethyl)pentanedioate
CID 57305797
6-ethyl-2,2-dimethyldecan-4-one
CID 63890637
methyl 3-ethyldecanoate
CID 154021576
6-ethyl-3-methoxy-2,2-dimethyldecan-4-one
CID 116709605
2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]dodecanoic acid
CID 174448330

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-ethylheptanoate?
The IUPAC name of tert-butyl 3-ethylheptanoate (CID 545580) is tert-butyl 3-ethylheptanoate.
What is the SMILES notation for tert-butyl 3-ethylheptanoate?
The canonical SMILES for tert-butyl 3-ethylheptanoate is CCCCC(CC)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-ethylheptanoate?
The InChIKey is DYNABLLWIDHPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2/c1-6-8-9-11(7-2)10-12(14)15-13(3,4)5/h11H,6-10H2,1-5H3.
What are the key properties of tert-butyl 3-ethylheptanoate?
tert-butyl 3-ethylheptanoate has a molecular weight of 214.35 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-ethylheptanoate is sourced from PubChem (CID 545580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).