2-ethylhexyl 5-methylhexanoate

C15H30O2 — CID 129117635

IUPAC2-ethylhexyl 5-methylhexanoate
SMILESCCCCC(CC)COC(=O)CCCC(C)C
InChIInChI=1S/C15H30O2/c1-5-7-10-14(6-2)12-17-15(16)11-8-9-13(3)4/h13-14H,5-12H2,1-4H3
InChIKeyVAPCGHRVXXAOQQ-UHFFFAOYSA-N
MW242.40 g/mol
LogP4.57
Rot. Bonds10

About 2-ethylhexyl 5-methylhexanoate

2-ethylhexyl 5-methylhexanoate (PubChem CID 129117635) has the molecular formula C15H30O2 and a molecular weight of 242.40 g/mol. Its IUPAC name is 2-ethylhexyl 5-methylhexanoate.

Molecular Properties

Compound Name2-ethylhexyl 5-methylhexanoate
PubChem CID129117635
Molecular FormulaC15H30O2
Molecular Weight242.40 g/mol
Exact Mass242.22
IUPAC Name2-ethylhexyl 5-methylhexanoate
SMILESCCCCC(CC)COC(=O)CCCC(C)C
InChIInChI=1S/C15H30O2/c1-5-7-10-14(6-2)12-17-15(16)11-8-9-13(3)4/h13-14H,5-12H2,1-4H3
InChIKeyVAPCGHRVXXAOQQ-UHFFFAOYSA-N
XLogP4.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.40
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-ethylhexyl 4-methylpentanoate
CID 134988368
7-O-(2-ethylhexyl) 1-O-(2-methylpropyl) heptanedioate
CID 91718206
[6-[5-(2-ethylhexoxy)-5-oxopentoxy]-6-oxohexyl] 6-methylheptanoate
CID 153294113
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
bis(2-ethylhexyl) nonanedioate
CID 7642
9-O-(2-ethylhexyl) 1-O-(2-methylbutyl) nonanedioate
CID 18339168
2-ethylhexyl 9-ethyloctadecanoate
CID 166859369
2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate
CID 146576807
2-ethylhexadecyl octadecanoate
CID 23363420
2-ethylbutyl 12-methyltridecanoate
CID 24821354
2-ethylundecyl nonanoate
CID 176969573
2-ethylhexyl 6-aminohexanoate
CID 61302097

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 5-methylhexanoate?
The IUPAC name of 2-ethylhexyl 5-methylhexanoate (CID 129117635) is 2-ethylhexyl 5-methylhexanoate.
What is the SMILES notation for 2-ethylhexyl 5-methylhexanoate?
The canonical SMILES for 2-ethylhexyl 5-methylhexanoate is CCCCC(CC)COC(=O)CCCC(C)C.
What is the InChIKey of 2-ethylhexyl 5-methylhexanoate?
The InChIKey is VAPCGHRVXXAOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O2/c1-5-7-10-14(6-2)12-17-15(16)11-8-9-13(3)4/h13-14H,5-12H2,1-4H3.
What are the key properties of 2-ethylhexyl 5-methylhexanoate?
2-ethylhexyl 5-methylhexanoate has a molecular weight of 242.40 g/mol, XLogP of 4.57, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 5-methylhexanoate is sourced from PubChem (CID 129117635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).