methyl 2,5,6-trimethylhepta-2,6-dienoate

C11H18O2 — CID 54334948

IUPACmethyl 2,5,6-trimethylhepta-2,6-dienoate
SMILESC=C(C)C(C)CC=C(C)C(=O)OC
InChIInChI=1S/C11H18O2/c1-8(2)9(3)6-7-10(4)11(12)13-5/h7,9H,1,6H2,2-5H3
InChIKeyTUUKWGYAEFOCIE-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.71
Rot. Bonds4

About methyl 2,5,6-trimethylhepta-2,6-dienoate

methyl 2,5,6-trimethylhepta-2,6-dienoate (PubChem CID 54334948) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is methyl 2,5,6-trimethylhepta-2,6-dienoate.

Molecular Properties

Compound Namemethyl 2,5,6-trimethylhepta-2,6-dienoate
PubChem CID54334948
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Namemethyl 2,5,6-trimethylhepta-2,6-dienoate
SMILESC=C(C)C(C)CC=C(C)C(=O)OC
InChIInChI=1S/C11H18O2/c1-8(2)9(3)6-7-10(4)11(12)13-5/h7,9H,1,6H2,2-5H3
InChIKeyTUUKWGYAEFOCIE-UHFFFAOYSA-N
XLogP2.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2,5,6-trimethylhepta-2,6-dienoate 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 methyl 2,5,6-trimethylhepta-2,6-dienoate?
The IUPAC name of methyl 2,5,6-trimethylhepta-2,6-dienoate (CID 54334948) is methyl 2,5,6-trimethylhepta-2,6-dienoate.
What is the SMILES notation for methyl 2,5,6-trimethylhepta-2,6-dienoate?
The canonical SMILES for methyl 2,5,6-trimethylhepta-2,6-dienoate is C=C(C)C(C)CC=C(C)C(=O)OC.
What is the InChIKey of methyl 2,5,6-trimethylhepta-2,6-dienoate?
The InChIKey is TUUKWGYAEFOCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-8(2)9(3)6-7-10(4)11(12)13-5/h7,9H,1,6H2,2-5H3.
What are the key properties of methyl 2,5,6-trimethylhepta-2,6-dienoate?
methyl 2,5,6-trimethylhepta-2,6-dienoate has a molecular weight of 182.26 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5,6-trimethylhepta-2,6-dienoate is sourced from PubChem (CID 54334948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).