2,3,4-trimethylpent-3-en-2-yl 2,2-dimethylbutanoate

C14H26O2 — CID 20697953

IUPAC2,3,4-trimethylpent-3-en-2-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)(C)C(C)=C(C)C
InChIInChI=1S/C14H26O2/c1-9-13(5,6)12(15)16-14(7,8)11(4)10(2)3/h9H2,1-8H3
InChIKeyGWPMRPCQYIRGEU-UHFFFAOYSA-N
MW226.36 g/mol
LogP4.10
Rot. Bonds4

About 2,3,4-trimethylpent-3-en-2-yl 2,2-dimethylbutanoate

2,3,4-trimethylpent-3-en-2-yl 2,2-dimethylbutanoate (PubChem CID 20697953) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 2,3,4-trimethylpent-3-en-2-yl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2,3,4-trimethylpent-3-en-2-yl 2,2-dimethylbutanoate
PubChem CID20697953
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name2,3,4-trimethylpent-3-en-2-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)(C)C(C)=C(C)C
InChIInChI=1S/C14H26O2/c1-9-13(5,6)12(15)16-14(7,8)11(4)10(2)3/h9H2,1-8H3
InChIKeyGWPMRPCQYIRGEU-UHFFFAOYSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,3,4-trimethylpent-3-en-2-yl 2,2-dimethylbutanoate 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 2,3,4-trimethylpent-3-en-2-yl 2,2-dimethylbutanoate?
The IUPAC name of 2,3,4-trimethylpent-3-en-2-yl 2,2-dimethylbutanoate (CID 20697953) is 2,3,4-trimethylpent-3-en-2-yl 2,2-dimethylbutanoate.
What is the SMILES notation for 2,3,4-trimethylpent-3-en-2-yl 2,2-dimethylbutanoate?
The canonical SMILES for 2,3,4-trimethylpent-3-en-2-yl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)(C)C(C)=C(C)C.
What is the InChIKey of 2,3,4-trimethylpent-3-en-2-yl 2,2-dimethylbutanoate?
The InChIKey is GWPMRPCQYIRGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-9-13(5,6)12(15)16-14(7,8)11(4)10(2)3/h9H2,1-8H3.
What are the key properties of 2,3,4-trimethylpent-3-en-2-yl 2,2-dimethylbutanoate?
2,3,4-trimethylpent-3-en-2-yl 2,2-dimethylbutanoate has a molecular weight of 226.36 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trimethylpent-3-en-2-yl 2,2-dimethylbutanoate is sourced from PubChem (CID 20697953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).