3-ethylpentan-3-yl 4,4-dimethylhexanoate

C15H30O2 — CID 88590012

IUPAC3-ethylpentan-3-yl 4,4-dimethylhexanoate
SMILESCCC(C)(C)CCC(=O)OC(CC)(CC)CC
InChIInChI=1S/C15H30O2/c1-7-14(5,6)12-11-13(16)17-15(8-2,9-3)10-4/h7-12H2,1-6H3
InChIKeyQKRAZIITIDIATN-UHFFFAOYSA-N
MW242.40 g/mol
LogP4.71
Rot. Bonds8

About 3-ethylpentan-3-yl 4,4-dimethylhexanoate

3-ethylpentan-3-yl 4,4-dimethylhexanoate (PubChem CID 88590012) has the molecular formula C15H30O2 and a molecular weight of 242.40 g/mol. Its IUPAC name is 3-ethylpentan-3-yl 4,4-dimethylhexanoate.

Molecular Properties

Compound Name3-ethylpentan-3-yl 4,4-dimethylhexanoate
PubChem CID88590012
Molecular FormulaC15H30O2
Molecular Weight242.40 g/mol
Exact Mass242.22
IUPAC Name3-ethylpentan-3-yl 4,4-dimethylhexanoate
SMILESCCC(C)(C)CCC(=O)OC(CC)(CC)CC
InChIInChI=1S/C15H30O2/c1-7-14(5,6)12-11-13(16)17-15(8-2,9-3)10-4/h7-12H2,1-6H3
InChIKeyQKRAZIITIDIATN-UHFFFAOYSA-N
XLogP4.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.40
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[3,6-diethyl-6-(3-sulfanylpropanoyloxy)octan-3-yl] 3-sulfanylpropanoate
CID 59440749
4,4-dimethylhexanoic acid
CID 12563914
3-ethyloctan-3-yl butanoate
CID 154020166
3-ethyloctan-3-yl hexadecanoate
CID 141194185
[3,10-diethyl-10-(3-sulfanylpropanoyloxy)dodecan-3-yl] 3-sulfanylpropanoate
CID 59440708
bis(3-methylpentan-3-yl) butanedioate
CID 141267008
azane;methyl 5,5-dimethylheptanoate
CID 174428113
[3,6-diethyl-6-(2-methylsulfanylacetyl)oxyoctan-3-yl] 3-methylsulfanylpropanoate
CID 59440711
methyl 3,3-dimethylpentanoate
CID 3757207
bis(3-methylhexan-3-yl) butanedioate
CID 22726145
(E)-7,7-dimethylnon-2-en-4-one
CID 126514096
(2-methyl-5-oxooxolan-3-yl) 4,4-dimethylhexanoate
CID 71189001

Frequently Asked Questions

What is the IUPAC name of 3-ethylpentan-3-yl 4,4-dimethylhexanoate?
The IUPAC name of 3-ethylpentan-3-yl 4,4-dimethylhexanoate (CID 88590012) is 3-ethylpentan-3-yl 4,4-dimethylhexanoate.
What is the SMILES notation for 3-ethylpentan-3-yl 4,4-dimethylhexanoate?
The canonical SMILES for 3-ethylpentan-3-yl 4,4-dimethylhexanoate is CCC(C)(C)CCC(=O)OC(CC)(CC)CC.
What is the InChIKey of 3-ethylpentan-3-yl 4,4-dimethylhexanoate?
The InChIKey is QKRAZIITIDIATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O2/c1-7-14(5,6)12-11-13(16)17-15(8-2,9-3)10-4/h7-12H2,1-6H3.
What are the key properties of 3-ethylpentan-3-yl 4,4-dimethylhexanoate?
3-ethylpentan-3-yl 4,4-dimethylhexanoate has a molecular weight of 242.40 g/mol, XLogP of 4.71, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylpentan-3-yl 4,4-dimethylhexanoate is sourced from PubChem (CID 88590012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).