ethyl 3-acetamido-3-methylheptanoate

C12H23NO3 — CID 87327241

IUPACethyl 3-acetamido-3-methylheptanoate
SMILESCCCCC(C)(CC(=O)OCC)NC(C)=O
InChIInChI=1S/C12H23NO3/c1-5-7-8-12(4,13-10(3)14)9-11(15)16-6-2/h5-9H2,1-4H3,(H,13,14)
InChIKeyPMMUBXJKJRTHPI-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.02
Rot. Bonds7

About ethyl 3-acetamido-3-methylheptanoate

ethyl 3-acetamido-3-methylheptanoate (PubChem CID 87327241) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is ethyl 3-acetamido-3-methylheptanoate.

Molecular Properties

Compound Nameethyl 3-acetamido-3-methylheptanoate
PubChem CID87327241
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nameethyl 3-acetamido-3-methylheptanoate
SMILESCCCCC(C)(CC(=O)OCC)NC(C)=O
InChIInChI=1S/C12H23NO3/c1-5-7-8-12(4,13-10(3)14)9-11(15)16-6-2/h5-9H2,1-4H3,(H,13,14)
InChIKeyPMMUBXJKJRTHPI-UHFFFAOYSA-N
XLogP2.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-acetamido-3-methylheptanoate?
The IUPAC name of ethyl 3-acetamido-3-methylheptanoate (CID 87327241) is ethyl 3-acetamido-3-methylheptanoate.
What is the SMILES notation for ethyl 3-acetamido-3-methylheptanoate?
The canonical SMILES for ethyl 3-acetamido-3-methylheptanoate is CCCCC(C)(CC(=O)OCC)NC(C)=O.
What is the InChIKey of ethyl 3-acetamido-3-methylheptanoate?
The InChIKey is PMMUBXJKJRTHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-5-7-8-12(4,13-10(3)14)9-11(15)16-6-2/h5-9H2,1-4H3,(H,13,14).
What are the key properties of ethyl 3-acetamido-3-methylheptanoate?
ethyl 3-acetamido-3-methylheptanoate has a molecular weight of 229.32 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetamido-3-methylheptanoate is sourced from PubChem (CID 87327241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).