2-ethylhexyl 4-methylpentanoate

C14H28O2 — CID 134988368

IUPAC2-ethylhexyl 4-methylpentanoate
SMILESCCCCC(CC)COC(=O)CCC(C)C
InChIInChI=1S/C14H28O2/c1-5-7-8-13(6-2)11-16-14(15)10-9-12(3)4/h12-13H,5-11H2,1-4H3
InChIKeyYKHMLFISMDWLNS-UHFFFAOYSA-N
MW228.38 g/mol
LogP4.18
Rot. Bonds9

About 2-ethylhexyl 4-methylpentanoate

2-ethylhexyl 4-methylpentanoate (PubChem CID 134988368) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is 2-ethylhexyl 4-methylpentanoate.

Molecular Properties

Compound Name2-ethylhexyl 4-methylpentanoate
PubChem CID134988368
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Name2-ethylhexyl 4-methylpentanoate
SMILESCCCCC(CC)COC(=O)CCC(C)C
InChIInChI=1S/C14H28O2/c1-5-7-8-13(6-2)11-16-14(15)10-9-12(3)4/h12-13H,5-11H2,1-4H3
InChIKeyYKHMLFISMDWLNS-UHFFFAOYSA-N
XLogP4.18
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 ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-ethylhexyl 5-methylhexanoate
CID 129117635
7-O-(2-ethylhexyl) 1-O-(2-methylpropyl) heptanedioate
CID 91718206
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
bis(2-ethylhexyl) nonanedioate
CID 7642
1-O,3-O-bis[(2R)-2-ethylhexyl] 5-O-[(2S)-2-ethylhexyl] pentane-1,3,5-tricarboxylate
CID 124824126
bis[3-(2-ethylhexoxy)-3-oxopropyl]tin
CID 88790346
[6-[5-(2-ethylhexoxy)-5-oxopentoxy]-6-oxohexyl] 6-methylheptanoate
CID 153294113
[(2R)-2-ethylhexyl] 3-sulfanylpropanoate
CID 76958586
1-O-(2-ethylhexyl) 4-O-(4-methylpentan-2-yl) butanedioate
CID 91701982
9-O-(2-ethylhexyl) 1-O-(2-methylbutyl) nonanedioate
CID 18339168
2-ethylhexyl 9-ethyloctadecanoate
CID 166859369
2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate
CID 146576807

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 4-methylpentanoate?
The IUPAC name of 2-ethylhexyl 4-methylpentanoate (CID 134988368) is 2-ethylhexyl 4-methylpentanoate.
What is the SMILES notation for 2-ethylhexyl 4-methylpentanoate?
The canonical SMILES for 2-ethylhexyl 4-methylpentanoate is CCCCC(CC)COC(=O)CCC(C)C.
What is the InChIKey of 2-ethylhexyl 4-methylpentanoate?
The InChIKey is YKHMLFISMDWLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2/c1-5-7-8-13(6-2)11-16-14(15)10-9-12(3)4/h12-13H,5-11H2,1-4H3.
What are the key properties of 2-ethylhexyl 4-methylpentanoate?
2-ethylhexyl 4-methylpentanoate has a molecular weight of 228.38 g/mol, XLogP of 4.18, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 4-methylpentanoate is sourced from PubChem (CID 134988368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).