ethyl 2,2-dimethylpent-4-enoate

C9H16O2 — CID 13111079

IUPACethyl 2,2-dimethylpent-4-enoate
SMILESC=CCC(C)(C)C(=O)OCC
InChIInChI=1S/C9H16O2/c1-5-7-9(3,4)8(10)11-6-2/h5H,1,6-7H2,2-4H3
InChIKeyHZVDMEDBEMVERD-UHFFFAOYSA-N
MW156.22 g/mol
LogP2.15
Rot. Bonds4

About ethyl 2,2-dimethylpent-4-enoate

ethyl 2,2-dimethylpent-4-enoate (PubChem CID 13111079) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is ethyl 2,2-dimethylpent-4-enoate.

Molecular Properties

Compound Nameethyl 2,2-dimethylpent-4-enoate
PubChem CID13111079
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Nameethyl 2,2-dimethylpent-4-enoate
SMILESC=CCC(C)(C)C(=O)OCC
InChIInChI=1S/C9H16O2/c1-5-7-9(3,4)8(10)11-6-2/h5H,1,6-7H2,2-4H3
InChIKeyHZVDMEDBEMVERD-UHFFFAOYSA-N
XLogP2.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl 2,2-dimethylpent-4-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dimethylpent-4-enoate?
The IUPAC name of ethyl 2,2-dimethylpent-4-enoate (CID 13111079) is ethyl 2,2-dimethylpent-4-enoate.
What is the SMILES notation for ethyl 2,2-dimethylpent-4-enoate?
The canonical SMILES for ethyl 2,2-dimethylpent-4-enoate is C=CCC(C)(C)C(=O)OCC.
What is the InChIKey of ethyl 2,2-dimethylpent-4-enoate?
The InChIKey is HZVDMEDBEMVERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-5-7-9(3,4)8(10)11-6-2/h5H,1,6-7H2,2-4H3.
What are the key properties of ethyl 2,2-dimethylpent-4-enoate?
ethyl 2,2-dimethylpent-4-enoate has a molecular weight of 156.22 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dimethylpent-4-enoate is sourced from PubChem (CID 13111079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).