[(E)-4,4,4-trideuterio-2-methylbut-2-enyl] hexanoate

C11H20O2 — CID 91748465

IUPAC[(E)-4,4,4-trideuterio-2-methylbut-2-enyl] hexanoate
SMILES[2H]C([2H])([2H])/C=C(\C)COC(=O)CCCCC
InChIInChI=1S/C11H20O2/c1-4-6-7-8-11(12)13-9-10(3)5-2/h5H,4,6-9H2,1-3H3/b10-5+/i2D3
InChIKeyIQVJSXINACDREY-SHDKUFAKSA-N
MW187.30 g/mol
LogP3.08
Rot. Bonds7

About [(E)-4,4,4-trideuterio-2-methylbut-2-enyl] hexanoate

[(E)-4,4,4-trideuterio-2-methylbut-2-enyl] hexanoate (PubChem CID 91748465) has the molecular formula C11H20O2 and a molecular weight of 187.30 g/mol. Its IUPAC name is [(E)-4,4,4-trideuterio-2-methylbut-2-enyl] hexanoate.

Molecular Properties

Compound Name[(E)-4,4,4-trideuterio-2-methylbut-2-enyl] hexanoate
PubChem CID91748465
Molecular FormulaC11H20O2
Molecular Weight187.30 g/mol
Exact Mass187.17
IUPAC Name[(E)-4,4,4-trideuterio-2-methylbut-2-enyl] hexanoate
SMILES[2H]C([2H])([2H])/C=C(\C)COC(=O)CCCCC
InChIInChI=1S/C11H20O2/c1-4-6-7-8-11(12)13-9-10(3)5-2/h5H,4,6-9H2,1-3H3/b10-5+/i2D3
InChIKeyIQVJSXINACDREY-SHDKUFAKSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.30
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(E)-4,4,4-trideuterio-2-methylbut-2-enyl] hexanoate with MolForge

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

Launch Full Analysis

Related Compounds

(3-cyano-2-methylprop-2-enyl) dodecanoate
CID 71322626
(3-heptanoyloxy-2-oxopropyl) heptanoate
CID 134318597
ethyl hexanoate;tungsten
CID 175314088
2-methylprop-2-enyl octadecanoate
CID 21312845
2-nonanoyloxyacetic acid
CID 19734907
2-undecanoyloxyacetic acid
CID 88767061
2-tetracosanoyloxyacetic acid
CID 88765616
[(Z)-3-cyano-2-methylprop-2-enyl] icos-14-enoate
CID 6325128
[(E)-3-cyano-2-methylprop-2-enyl] (Z)-docos-13-enoate
CID 131841370
(1,1,2,2-tetradeuterio-2-dodecanoyloxyethyl) dodecanoate
CID 169440171
1,1,2,2,2-pentadeuterioethyl tridecanoate
CID 126456338
butyl 6,6,6-trideuteriohexanoate
CID 91748621

Frequently Asked Questions

What is the IUPAC name of [(E)-4,4,4-trideuterio-2-methylbut-2-enyl] hexanoate?
The IUPAC name of [(E)-4,4,4-trideuterio-2-methylbut-2-enyl] hexanoate (CID 91748465) is [(E)-4,4,4-trideuterio-2-methylbut-2-enyl] hexanoate.
What is the SMILES notation for [(E)-4,4,4-trideuterio-2-methylbut-2-enyl] hexanoate?
The canonical SMILES for [(E)-4,4,4-trideuterio-2-methylbut-2-enyl] hexanoate is [2H]C([2H])([2H])/C=C(\C)COC(=O)CCCCC.
What is the InChIKey of [(E)-4,4,4-trideuterio-2-methylbut-2-enyl] hexanoate?
The InChIKey is IQVJSXINACDREY-SHDKUFAKSA-N. The full InChI is InChI=1S/C11H20O2/c1-4-6-7-8-11(12)13-9-10(3)5-2/h5H,4,6-9H2,1-3H3/b10-5+/i2D3.
What are the key properties of [(E)-4,4,4-trideuterio-2-methylbut-2-enyl] hexanoate?
[(E)-4,4,4-trideuterio-2-methylbut-2-enyl] hexanoate has a molecular weight of 187.30 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4,4,4-trideuterio-2-methylbut-2-enyl] hexanoate is sourced from PubChem (CID 91748465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).