ethyl 5,5,7-trimethyl-6-oxooctanoate

C13H24O3 — CID 101191403

IUPACethyl 5,5,7-trimethyl-6-oxooctanoate
SMILESCCOC(=O)CCCC(C)(C)C(=O)C(C)C
InChIInChI=1S/C13H24O3/c1-6-16-11(14)8-7-9-13(4,5)12(15)10(2)3/h10H,6-9H2,1-5H3
InChIKeyHCHBSNYLCGXRPQ-UHFFFAOYSA-N
MW228.33 g/mol
LogP2.97
Rot. Bonds7

About ethyl 5,5,7-trimethyl-6-oxooctanoate

ethyl 5,5,7-trimethyl-6-oxooctanoate (PubChem CID 101191403) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is ethyl 5,5,7-trimethyl-6-oxooctanoate.

Molecular Properties

Compound Nameethyl 5,5,7-trimethyl-6-oxooctanoate
PubChem CID101191403
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Nameethyl 5,5,7-trimethyl-6-oxooctanoate
SMILESCCOC(=O)CCCC(C)(C)C(=O)C(C)C
InChIInChI=1S/C13H24O3/c1-6-16-11(14)8-7-9-13(4,5)12(15)10(2)3/h10H,6-9H2,1-5H3
InChIKeyHCHBSNYLCGXRPQ-UHFFFAOYSA-N
XLogP2.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 2-acetyloctanoate
CID 121790
6-Hydroxy-3,7-dimethyloctanoic acid lactone
CID 62349
Cetyl Isononanoate
CID 72941612
Hexyldecyl Laurate
CID 118154
2-Propylheptyl octanoate
CID 11855339
2-Ethylhexyl isohexadecanoate
CID 53749398
Heptanoic acid, 2-acetyl-, ethyl ester
CID 91162
Ethyl 3,5,5-trimethylhexanoate
CID 3017783
2-Oxepanone, 4-methyl-7-(1-methylethyl)-, (4R,7S)-
CID 11116489
12-Methyl-13-tridecanolide
CID 534607
Ethylhexyl Isostearate
CID 10294193
Isostearyl Isononanoate
CID 19704608

Frequently Asked Questions

What is the IUPAC name of ethyl 5,5,7-trimethyl-6-oxooctanoate?
The IUPAC name of ethyl 5,5,7-trimethyl-6-oxooctanoate (CID 101191403) is ethyl 5,5,7-trimethyl-6-oxooctanoate.
What is the SMILES notation for ethyl 5,5,7-trimethyl-6-oxooctanoate?
The canonical SMILES for ethyl 5,5,7-trimethyl-6-oxooctanoate is CCOC(=O)CCCC(C)(C)C(=O)C(C)C.
What is the InChIKey of ethyl 5,5,7-trimethyl-6-oxooctanoate?
The InChIKey is HCHBSNYLCGXRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-6-16-11(14)8-7-9-13(4,5)12(15)10(2)3/h10H,6-9H2,1-5H3.
What are the key properties of ethyl 5,5,7-trimethyl-6-oxooctanoate?
ethyl 5,5,7-trimethyl-6-oxooctanoate has a molecular weight of 228.33 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,5,7-trimethyl-6-oxooctanoate is sourced from PubChem (CID 101191403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).