ethyl 4,4-dimethylhexanoate

C10H20O2 — CID 14271122

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

About ethyl 4,4-dimethylhexanoate

ethyl 4,4-dimethylhexanoate (PubChem CID 14271122) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is ethyl 4,4-dimethylhexanoate.

Molecular Properties

Compound Nameethyl 4,4-dimethylhexanoate
PubChem CID14271122
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Nameethyl 4,4-dimethylhexanoate
SMILESCCOC(=O)CCC(C)(C)CC
InChIInChI=1S/C10H20O2/c1-5-10(3,4)8-7-9(11)12-6-2/h5-8H2,1-4H3
InChIKeyWDDIZTUDPKAIMA-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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Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-dimethylhexanoate?
The IUPAC name of ethyl 4,4-dimethylhexanoate (CID 14271122) is ethyl 4,4-dimethylhexanoate.
What is the SMILES notation for ethyl 4,4-dimethylhexanoate?
The canonical SMILES for ethyl 4,4-dimethylhexanoate is CCOC(=O)CCC(C)(C)CC.
What is the InChIKey of ethyl 4,4-dimethylhexanoate?
The InChIKey is WDDIZTUDPKAIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-5-10(3,4)8-7-9(11)12-6-2/h5-8H2,1-4H3.
What are the key properties of ethyl 4,4-dimethylhexanoate?
ethyl 4,4-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 4,4-dimethylhexanoate is sourced from PubChem (CID 14271122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).