ethyl 3-methylpentanoate

C8H16O2 — CID 560255

IUPACethyl 3-methylpentanoate
SMILESCCOC(=O)CC(C)CC
InChIInChI=1S/C8H16O2/c1-4-7(3)6-8(9)10-5-2/h7H,4-6H2,1-3H3
InChIKeyTXAWGHYFBQBVNK-UHFFFAOYSA-N
MW144.21 g/mol
LogP1.99
Rot. Bonds4

About ethyl 3-methylpentanoate

ethyl 3-methylpentanoate (PubChem CID 560255) has the molecular formula C8H16O2 and a molecular weight of 144.21 g/mol. Its IUPAC name is ethyl 3-methylpentanoate.

Molecular Properties

Compound Nameethyl 3-methylpentanoate
PubChem CID560255
Molecular FormulaC8H16O2
Molecular Weight144.21 g/mol
Exact Mass144.12
IUPAC Nameethyl 3-methylpentanoate
SMILESCCOC(=O)CC(C)CC
InChIInChI=1S/C8H16O2/c1-4-7(3)6-8(9)10-5-2/h7H,4-6H2,1-3H3
InChIKeyTXAWGHYFBQBVNK-UHFFFAOYSA-N
XLogP1.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.21
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methylpentanoate?
The IUPAC name of ethyl 3-methylpentanoate (CID 560255) is ethyl 3-methylpentanoate.
What is the SMILES notation for ethyl 3-methylpentanoate?
The canonical SMILES for ethyl 3-methylpentanoate is CCOC(=O)CC(C)CC.
What is the InChIKey of ethyl 3-methylpentanoate?
The InChIKey is TXAWGHYFBQBVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2/c1-4-7(3)6-8(9)10-5-2/h7H,4-6H2,1-3H3.
What are the key properties of ethyl 3-methylpentanoate?
ethyl 3-methylpentanoate has a molecular weight of 144.21 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methylpentanoate is sourced from PubChem (CID 560255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).