ethyl 3,3-dimethylhexanoate

C10H20O2 — CID 14302176

IUPACethyl 3,3-dimethylhexanoate
SMILESCCCC(C)(C)CC(=O)OCC
InChIInChI=1S/C10H20O2/c1-5-7-10(3,4)8-9(11)12-6-2/h5-8H2,1-4H3
InChIKeyZDAFYPGTJKATQZ-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.77
Rot. Bonds5

About ethyl 3,3-dimethylhexanoate

ethyl 3,3-dimethylhexanoate (PubChem CID 14302176) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is ethyl 3,3-dimethylhexanoate.

Molecular Properties

Compound Nameethyl 3,3-dimethylhexanoate
PubChem CID14302176
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Nameethyl 3,3-dimethylhexanoate
SMILESCCCC(C)(C)CC(=O)OCC
InChIInChI=1S/C10H20O2/c1-5-7-10(3,4)8-9(11)12-6-2/h5-8H2,1-4H3
InChIKeyZDAFYPGTJKATQZ-UHFFFAOYSA-N
XLogP2.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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
Ethyl 3,5,5-trimethylhexanoate
CID 3017783
Hexanoic acid, 3,5,5-trimethyl-, 3,5,5-trimethylhexyl ester
CID 100986
Neodecanoic acid, potassium salt (1:1)
CID 23686661

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dimethylhexanoate?
The IUPAC name of ethyl 3,3-dimethylhexanoate (CID 14302176) is ethyl 3,3-dimethylhexanoate.
What is the SMILES notation for ethyl 3,3-dimethylhexanoate?
The canonical SMILES for ethyl 3,3-dimethylhexanoate is CCCC(C)(C)CC(=O)OCC.
What is the InChIKey of ethyl 3,3-dimethylhexanoate?
The InChIKey is ZDAFYPGTJKATQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-5-7-10(3,4)8-9(11)12-6-2/h5-8H2,1-4H3.
What are the key properties of ethyl 3,3-dimethylhexanoate?
ethyl 3,3-dimethylhexanoate has a molecular weight of 172.27 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dimethylhexanoate is sourced from PubChem (CID 14302176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).