2-methylpentan-2-yl 2-methylhexanoate

C13H26O2 — CID 174502235

IUPAC2-methylpentan-2-yl 2-methylhexanoate
SMILESCCCCC(C)C(=O)OC(C)(C)CCC
InChIInChI=1S/C13H26O2/c1-6-8-9-11(3)12(14)15-13(4,5)10-7-2/h11H,6-10H2,1-5H3
InChIKeyWVAGGTBODYGDOL-UHFFFAOYSA-N
MW214.35 g/mol
LogP3.93
Rot. Bonds7

About 2-methylpentan-2-yl 2-methylhexanoate

2-methylpentan-2-yl 2-methylhexanoate (PubChem CID 174502235) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is 2-methylpentan-2-yl 2-methylhexanoate.

Molecular Properties

Compound Name2-methylpentan-2-yl 2-methylhexanoate
PubChem CID174502235
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Name2-methylpentan-2-yl 2-methylhexanoate
SMILESCCCCC(C)C(=O)OC(C)(C)CCC
InChIInChI=1S/C13H26O2/c1-6-8-9-11(3)12(14)15-13(4,5)10-7-2/h11H,6-10H2,1-5H3
InChIKeyWVAGGTBODYGDOL-UHFFFAOYSA-N
XLogP3.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-methylhexan-2-yl 2-hydroxypropanoate
CID 140737636
ethyl 2-methylhexanoate
CID 12714009
ethyl 6-methoxy-2,6-dimethylheptanoate
CID 118230502
[2-methyl-2,3-bis(2-methyldecanoyloxy)propyl] 2-methyldecanoate
CID 11169447
propyl 2-methylhexanoate
CID 15464658
2-methyloctanoyl 2-methyloctaneperoxoate
CID 71367675
propanoyl 2-methylhexanoate
CID 123237925
sulfanylmethyl 2-methylhexanoate
CID 90235520
dodecyl 2-methylhexanoate
CID 20682052
decyl 2-methylhexanoate
CID 86220664
2-O-tert-butyl 1-O-(2-methylheptanoyl) oxalate
CID 175079835
methyl 2-(3,3-dimethylbutylamino)hexanoate
CID 102673049

Frequently Asked Questions

What is the IUPAC name of 2-methylpentan-2-yl 2-methylhexanoate?
The IUPAC name of 2-methylpentan-2-yl 2-methylhexanoate (CID 174502235) is 2-methylpentan-2-yl 2-methylhexanoate.
What is the SMILES notation for 2-methylpentan-2-yl 2-methylhexanoate?
The canonical SMILES for 2-methylpentan-2-yl 2-methylhexanoate is CCCCC(C)C(=O)OC(C)(C)CCC.
What is the InChIKey of 2-methylpentan-2-yl 2-methylhexanoate?
The InChIKey is WVAGGTBODYGDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2/c1-6-8-9-11(3)12(14)15-13(4,5)10-7-2/h11H,6-10H2,1-5H3.
What are the key properties of 2-methylpentan-2-yl 2-methylhexanoate?
2-methylpentan-2-yl 2-methylhexanoate has a molecular weight of 214.35 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpentan-2-yl 2-methylhexanoate is sourced from PubChem (CID 174502235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).