2-ethyl-2,6-dimethylheptanethial

C11H22S — CID 57421669

IUPAC2-ethyl-2,6-dimethylheptanethial
SMILESCCC(C)(C=S)CCCC(C)C
InChIInChI=1S/C11H22S/c1-5-11(4,9-12)8-6-7-10(2)3/h9-10H,5-8H2,1-4H3
InChIKeyONYHDVVACRWMQE-UHFFFAOYSA-N
MW186.36 g/mol
LogP4.23
Rot. Bonds6

About 2-ethyl-2,6-dimethylheptanethial

2-ethyl-2,6-dimethylheptanethial (PubChem CID 57421669) has the molecular formula C11H22S and a molecular weight of 186.36 g/mol. Its IUPAC name is 2-ethyl-2,6-dimethylheptanethial.

Molecular Properties

Compound Name2-ethyl-2,6-dimethylheptanethial
PubChem CID57421669
Molecular FormulaC11H22S
Molecular Weight186.36 g/mol
Exact Mass186.14
IUPAC Name2-ethyl-2,6-dimethylheptanethial
SMILESCCC(C)(C=S)CCCC(C)C
InChIInChI=1S/C11H22S/c1-5-11(4,9-12)8-6-7-10(2)3/h9-10H,5-8H2,1-4H3
InChIKeyONYHDVVACRWMQE-UHFFFAOYSA-N
XLogP4.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.36
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-ethyl-2,6-dimethylheptanethial 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-ethyl-2,6-dimethylheptanal
CID 57421645
2-ethyl-2,8-dimethylnonanal
CID 122553667
4-ethyl-4,8-dimethylnon-1-ene
CID 23657619
6-ethyl-2,6,7-trimethyldecane
CID 123269799
3-ethyl-2,2,3,7,11-pentamethyldodecane
CID 166045645
6,6-dibutyl-2-methyldecane
CID 150480915
6-butyl-2,10-dimethyl-6-(4-methylpentyl)undecane
CID 157290295
3,3-dimethylpentane;2-methylhexane
CID 158289309
14-methoxy-2,6,10,14-tetramethylhexadecane
CID 91173941
2,6,7,7-tetramethyl-6-(3-methylhexan-3-yl)decane
CID 59297460
6-fluoro-2,6-dimethylundecane
CID 155274662
1-methoxy-2,6-dimethylheptan-2-ol
CID 83158619

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2,6-dimethylheptanethial?
The IUPAC name of 2-ethyl-2,6-dimethylheptanethial (CID 57421669) is 2-ethyl-2,6-dimethylheptanethial.
What is the SMILES notation for 2-ethyl-2,6-dimethylheptanethial?
The canonical SMILES for 2-ethyl-2,6-dimethylheptanethial is CCC(C)(C=S)CCCC(C)C.
What is the InChIKey of 2-ethyl-2,6-dimethylheptanethial?
The InChIKey is ONYHDVVACRWMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22S/c1-5-11(4,9-12)8-6-7-10(2)3/h9-10H,5-8H2,1-4H3.
What are the key properties of 2-ethyl-2,6-dimethylheptanethial?
2-ethyl-2,6-dimethylheptanethial has a molecular weight of 186.36 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2,6-dimethylheptanethial is sourced from PubChem (CID 57421669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).