ethyl 3,5,5-trimethylhexanoate

C11H22O2 — CID 3017783

IUPACethyl 3,5,5-trimethylhexanoate
SMILESCCOC(=O)CC(C)CC(C)(C)C
InChIInChI=1S/C11H22O2/c1-6-13-10(12)7-9(2)8-11(3,4)5/h9H,6-8H2,1-5H3
InChIKeyNMZMQQBBZRGLPJ-UHFFFAOYSA-N
MW186.29 g/mol
LogP3.01
Rot. Bonds4

About ethyl 3,5,5-trimethylhexanoate

ethyl 3,5,5-trimethylhexanoate (PubChem CID 3017783) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is ethyl 3,5,5-trimethylhexanoate.

Molecular Properties

Compound Nameethyl 3,5,5-trimethylhexanoate
PubChem CID3017783
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Nameethyl 3,5,5-trimethylhexanoate
SMILESCCOC(=O)CC(C)CC(C)(C)C
InChIInChI=1S/C11H22O2/c1-6-13-10(12)7-9(2)8-11(3,4)5/h9H,6-8H2,1-5H3
InChIKeyNMZMQQBBZRGLPJ-UHFFFAOYSA-N
XLogP3.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.29
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethyl 3,5,5-trimethylhexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Isobutyl hexanoate
CID 7775
Isoamyl hexanoate
CID 16617
3,5,5-Trimethylhexyl acetate
CID 42745
Hexanoic acid, 2-methylbutyl ester
CID 102855
Methyl 2-ethylhexanoate
CID 102491
Ethyl 2-ethylhexanoate
CID 102916
Propan-2-yl 2-ethylhexanoate
CID 106701
2-Ethylhexyl 2-ethylhexanoate
CID 23906
Ethylhexyl Isononanoate
CID 116723
Cetyl Isononanoate
CID 72941612
Hexanoic acid, 3,5,5-trimethyl-, 3,5,5-trimethylhexyl ester
CID 100986
Hexanoic acid, 3,5,5-trimethyl-, isotridecyl ester
CID 100993

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5,5-trimethylhexanoate?
The IUPAC name of ethyl 3,5,5-trimethylhexanoate (CID 3017783) is ethyl 3,5,5-trimethylhexanoate.
What is the SMILES notation for ethyl 3,5,5-trimethylhexanoate?
The canonical SMILES for ethyl 3,5,5-trimethylhexanoate is CCOC(=O)CC(C)CC(C)(C)C.
What is the InChIKey of ethyl 3,5,5-trimethylhexanoate?
The InChIKey is NMZMQQBBZRGLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2/c1-6-13-10(12)7-9(2)8-11(3,4)5/h9H,6-8H2,1-5H3.
What are the key properties of ethyl 3,5,5-trimethylhexanoate?
ethyl 3,5,5-trimethylhexanoate has a molecular weight of 186.29 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5,5-trimethylhexanoate is sourced from PubChem (CID 3017783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).