ethyl 2,2-diethylpent-4-enoate

C11H20O2 — CID 12728705

IUPACethyl 2,2-diethylpent-4-enoate
SMILESC=CCC(CC)(CC)C(=O)OCC
InChIInChI=1S/C11H20O2/c1-5-9-11(6-2,7-3)10(12)13-8-4/h5H,1,6-9H2,2-4H3
InChIKeyKUZOXZACVOVOTD-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.93
Rot. Bonds6

About ethyl 2,2-diethylpent-4-enoate

ethyl 2,2-diethylpent-4-enoate (PubChem CID 12728705) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is ethyl 2,2-diethylpent-4-enoate.

Molecular Properties

Compound Nameethyl 2,2-diethylpent-4-enoate
PubChem CID12728705
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Nameethyl 2,2-diethylpent-4-enoate
SMILESC=CCC(CC)(CC)C(=O)OCC
InChIInChI=1S/C11H20O2/c1-5-9-11(6-2,7-3)10(12)13-8-4/h5H,1,6-9H2,2-4H3
InChIKeyKUZOXZACVOVOTD-UHFFFAOYSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-diethylpent-4-enoate?
The IUPAC name of ethyl 2,2-diethylpent-4-enoate (CID 12728705) is ethyl 2,2-diethylpent-4-enoate.
What is the SMILES notation for ethyl 2,2-diethylpent-4-enoate?
The canonical SMILES for ethyl 2,2-diethylpent-4-enoate is C=CCC(CC)(CC)C(=O)OCC.
What is the InChIKey of ethyl 2,2-diethylpent-4-enoate?
The InChIKey is KUZOXZACVOVOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-5-9-11(6-2,7-3)10(12)13-8-4/h5H,1,6-9H2,2-4H3.
What are the key properties of ethyl 2,2-diethylpent-4-enoate?
ethyl 2,2-diethylpent-4-enoate has a molecular weight of 184.28 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-diethylpent-4-enoate is sourced from PubChem (CID 12728705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).