2-methylpropyl 3,5,5-trimethylhexanoate

C13H26O2 — CID 3018136

IUPAC2-methylpropyl 3,5,5-trimethylhexanoate
SMILESCC(C)COC(=O)CC(C)CC(C)(C)C
InChIInChI=1S/C13H26O2/c1-10(2)9-15-12(14)7-11(3)8-13(4,5)6/h10-11H,7-9H2,1-6H3
InChIKeyFZZAUWKVCPGABZ-UHFFFAOYSA-N
MW214.35 g/mol
LogP3.65
Rot. Bonds5

About 2-methylpropyl 3,5,5-trimethylhexanoate

2-methylpropyl 3,5,5-trimethylhexanoate (PubChem CID 3018136) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is 2-methylpropyl 3,5,5-trimethylhexanoate.

Molecular Properties

Compound Name2-methylpropyl 3,5,5-trimethylhexanoate
PubChem CID3018136
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Name2-methylpropyl 3,5,5-trimethylhexanoate
SMILESCC(C)COC(=O)CC(C)CC(C)(C)C
InChIInChI=1S/C13H26O2/c1-10(2)9-15-12(14)7-11(3)8-13(4,5)6/h10-11H,7-9H2,1-6H3
InChIKeyFZZAUWKVCPGABZ-UHFFFAOYSA-N
XLogP3.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3,5,5-trimethylhexanoate?
The IUPAC name of 2-methylpropyl 3,5,5-trimethylhexanoate (CID 3018136) is 2-methylpropyl 3,5,5-trimethylhexanoate.
What is the SMILES notation for 2-methylpropyl 3,5,5-trimethylhexanoate?
The canonical SMILES for 2-methylpropyl 3,5,5-trimethylhexanoate is CC(C)COC(=O)CC(C)CC(C)(C)C.
What is the InChIKey of 2-methylpropyl 3,5,5-trimethylhexanoate?
The InChIKey is FZZAUWKVCPGABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2/c1-10(2)9-15-12(14)7-11(3)8-13(4,5)6/h10-11H,7-9H2,1-6H3.
What are the key properties of 2-methylpropyl 3,5,5-trimethylhexanoate?
2-methylpropyl 3,5,5-trimethylhexanoate has a molecular weight of 214.35 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3,5,5-trimethylhexanoate is sourced from PubChem (CID 3018136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).