ethyl 3,4,4-trimethylpentanoate

C10H20O2 — CID 545404

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

About ethyl 3,4,4-trimethylpentanoate

ethyl 3,4,4-trimethylpentanoate (PubChem CID 545404) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is ethyl 3,4,4-trimethylpentanoate.

Molecular Properties

Compound Nameethyl 3,4,4-trimethylpentanoate
PubChem CID545404
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Nameethyl 3,4,4-trimethylpentanoate
SMILESCCOC(=O)CC(C)C(C)(C)C
InChIInChI=1S/C10H20O2/c1-6-12-9(11)7-8(2)10(3,4)5/h8H,6-7H2,1-5H3
InChIKeyOWFILQFKUKAHSY-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 ethyl 3,4,4-trimethylpentanoate?
The IUPAC name of ethyl 3,4,4-trimethylpentanoate (CID 545404) is ethyl 3,4,4-trimethylpentanoate.
What is the SMILES notation for ethyl 3,4,4-trimethylpentanoate?
The canonical SMILES for ethyl 3,4,4-trimethylpentanoate is CCOC(=O)CC(C)C(C)(C)C.
What is the InChIKey of ethyl 3,4,4-trimethylpentanoate?
The InChIKey is OWFILQFKUKAHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-6-12-9(11)7-8(2)10(3,4)5/h8H,6-7H2,1-5H3.
What are the key properties of ethyl 3,4,4-trimethylpentanoate?
ethyl 3,4,4-trimethylpentanoate 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 ethyl 3,4,4-trimethylpentanoate is sourced from PubChem (CID 545404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).