ethyl 5-methyl-5-propyloctanoate

C14H28O2 — CID 134441351

IUPACethyl 5-methyl-5-propyloctanoate
SMILESCCCC(C)(CCC)CCCC(=O)OCC
InChIInChI=1S/C14H28O2/c1-5-10-14(4,11-6-2)12-8-9-13(15)16-7-3/h5-12H2,1-4H3
InChIKeyLFPUUAXCUOCTLB-UHFFFAOYSA-N
MW228.38 g/mol
LogP4.33
Rot. Bonds9

About ethyl 5-methyl-5-propyloctanoate

ethyl 5-methyl-5-propyloctanoate (PubChem CID 134441351) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is ethyl 5-methyl-5-propyloctanoate.

Molecular Properties

Compound Nameethyl 5-methyl-5-propyloctanoate
PubChem CID134441351
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Nameethyl 5-methyl-5-propyloctanoate
SMILESCCCC(C)(CCC)CCCC(=O)OCC
InChIInChI=1S/C14H28O2/c1-5-10-14(4,11-6-2)12-8-9-13(15)16-7-3/h5-12H2,1-4H3
InChIKeyLFPUUAXCUOCTLB-UHFFFAOYSA-N
XLogP4.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

diethyl hexanedioate
CID 160747628
ethyl 5-acetyl-5-bromo-6-oxoheptanoate
CID 24770456
ethyl 5-methyl-5-nitrosohexanoate
CID 155052190
ethyl 5,5-dimethyl-6-oxooctanoate
CID 101191402
ethyl 5,5,5-triethoxypentanoate
CID 14860744
(2R)-2-chloro-6-ethoxy-2-methyl-6-oxohexanoic acid
CID 58434631
diethyl icosanedioate
CID 5058538
diethyl 4,4-dimethylnonanedioate
CID 71397840
ethyl hexanoate;rhodium
CID 87383837
ethyl hexanoate;gadolinium
CID 174444534
ethyl undecanoate
CID 12327
ethyl hexanoate;gallane
CID 174708288

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-5-propyloctanoate?
The IUPAC name of ethyl 5-methyl-5-propyloctanoate (CID 134441351) is ethyl 5-methyl-5-propyloctanoate.
What is the SMILES notation for ethyl 5-methyl-5-propyloctanoate?
The canonical SMILES for ethyl 5-methyl-5-propyloctanoate is CCCC(C)(CCC)CCCC(=O)OCC.
What is the InChIKey of ethyl 5-methyl-5-propyloctanoate?
The InChIKey is LFPUUAXCUOCTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2/c1-5-10-14(4,11-6-2)12-8-9-13(15)16-7-3/h5-12H2,1-4H3.
What are the key properties of ethyl 5-methyl-5-propyloctanoate?
ethyl 5-methyl-5-propyloctanoate has a molecular weight of 228.38 g/mol, XLogP of 4.33, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-5-propyloctanoate is sourced from PubChem (CID 134441351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).