methyl 3,5,5-trimethylhexanoate

C10H20O2 — CID 13301941

IUPACmethyl 3,5,5-trimethylhexanoate
SMILESCOC(=O)CC(C)CC(C)(C)C
InChIInChI=1S/C10H20O2/c1-8(6-9(11)12-5)7-10(2,3)4/h8H,6-7H2,1-5H3
InChIKeyDCPCIGBOUDWJEZ-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.62
Rot. Bonds3

About methyl 3,5,5-trimethylhexanoate

methyl 3,5,5-trimethylhexanoate (PubChem CID 13301941) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is methyl 3,5,5-trimethylhexanoate.

Molecular Properties

Compound Namemethyl 3,5,5-trimethylhexanoate
PubChem CID13301941
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Namemethyl 3,5,5-trimethylhexanoate
SMILESCOC(=O)CC(C)CC(C)(C)C
InChIInChI=1S/C10H20O2/c1-8(6-9(11)12-5)7-10(2,3)4/h8H,6-7H2,1-5H3
InChIKeyDCPCIGBOUDWJEZ-UHFFFAOYSA-N
XLogP2.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 3,5,5-trimethylhexanoate?
The IUPAC name of methyl 3,5,5-trimethylhexanoate (CID 13301941) is methyl 3,5,5-trimethylhexanoate.
What is the SMILES notation for methyl 3,5,5-trimethylhexanoate?
The canonical SMILES for methyl 3,5,5-trimethylhexanoate is COC(=O)CC(C)CC(C)(C)C.
What is the InChIKey of methyl 3,5,5-trimethylhexanoate?
The InChIKey is DCPCIGBOUDWJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-8(6-9(11)12-5)7-10(2,3)4/h8H,6-7H2,1-5H3.
What are the key properties of methyl 3,5,5-trimethylhexanoate?
methyl 3,5,5-trimethylhexanoate has a molecular weight of 172.27 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5,5-trimethylhexanoate is sourced from PubChem (CID 13301941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).