6-[(E)-but-2-enoxy]-2,2-dimethylhexanoic acid

C12H22O3 — CID 106714325

IUPAC6-[(E)-but-2-enoxy]-2,2-dimethylhexanoic acid
SMILESC/C=C/COCCCCC(C)(C)C(=O)O
InChIInChI=1S/C12H22O3/c1-4-5-9-15-10-7-6-8-12(2,3)11(13)14/h4-5H,6-10H2,1-3H3,(H,13,14)/b5-4+
InChIKeyJAEZAPVWHGVNAO-SNAWJCMRSA-N
MW214.30 g/mol
LogP2.86
Rot. Bonds8

About 6-[(E)-but-2-enoxy]-2,2-dimethylhexanoic acid

6-[(E)-but-2-enoxy]-2,2-dimethylhexanoic acid (PubChem CID 106714325) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 6-[(E)-but-2-enoxy]-2,2-dimethylhexanoic acid.

Molecular Properties

Compound Name6-[(E)-but-2-enoxy]-2,2-dimethylhexanoic acid
PubChem CID106714325
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name6-[(E)-but-2-enoxy]-2,2-dimethylhexanoic acid
SMILESC/C=C/COCCCCC(C)(C)C(=O)O
InChIInChI=1S/C12H22O3/c1-4-5-9-15-10-7-6-8-12(2,3)11(13)14/h4-5H,6-10H2,1-3H3,(H,13,14)/b5-4+
InChIKeyJAEZAPVWHGVNAO-SNAWJCMRSA-N
XLogP2.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.86
H-Bond Donors ≤ 51
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 6-[(E)-but-2-enoxy]-2,2-dimethylhexanoic acid 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

2,2-dimethyl-6-(2-propoxyethoxy)hexanoic acid
CID 106714362
1,6-bis(but-2-enoxy)hexane
CID 173425920
2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]hexanoic acid
CID 106714396
calcium;6-(5-carboxy-5-methylhexoxy)-2,2-dimethylhexanoate;methane
CID 158008007
6-[(E)-but-2-enoxy]-2,2-dimethylhexanenitrile
CID 106710483
6-(2,2-difluoroethoxy)-2,2-dimethylhexanoic acid
CID 106714392
3-[(Z)-but-2-enoxy]propanoic acid
CID 10351812
6-but-2-enoxyhexanehydrazide
CID 77024435
2,2-dimethyl-5-pent-4-enoxypentanoic acid
CID 79114949
1-[(E)-but-2-enoxy]-3,3-dimethylbutane
CID 165165708
8-(5-carboxy-5-methylhexoxy)-4-ethenyl-2,2-dimethyloctanoic acid
CID 140929040
2,2-dimethyl-6-(2-methylpentoxy)hexanoic acid
CID 106714417

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-but-2-enoxy]-2,2-dimethylhexanoic acid?
The IUPAC name of 6-[(E)-but-2-enoxy]-2,2-dimethylhexanoic acid (CID 106714325) is 6-[(E)-but-2-enoxy]-2,2-dimethylhexanoic acid.
What is the SMILES notation for 6-[(E)-but-2-enoxy]-2,2-dimethylhexanoic acid?
The canonical SMILES for 6-[(E)-but-2-enoxy]-2,2-dimethylhexanoic acid is C/C=C/COCCCCC(C)(C)C(=O)O.
What is the InChIKey of 6-[(E)-but-2-enoxy]-2,2-dimethylhexanoic acid?
The InChIKey is JAEZAPVWHGVNAO-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H22O3/c1-4-5-9-15-10-7-6-8-12(2,3)11(13)14/h4-5H,6-10H2,1-3H3,(H,13,14)/b5-4+.
What are the key properties of 6-[(E)-but-2-enoxy]-2,2-dimethylhexanoic acid?
6-[(E)-but-2-enoxy]-2,2-dimethylhexanoic acid has a molecular weight of 214.30 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-but-2-enoxy]-2,2-dimethylhexanoic acid is sourced from PubChem (CID 106714325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).