2-ethyl-2,6-dimethylheptanal

C11H22O — CID 57421645

IUPAC2-ethyl-2,6-dimethylheptanal
SMILESCCC(C)(C=O)CCCC(C)C
InChIInChI=1S/C11H22O/c1-5-11(4,9-12)8-6-7-10(2)3/h9-10H,5-8H2,1-4H3
InChIKeyNWHKQPQHIVLICQ-UHFFFAOYSA-N
MW170.30 g/mol
LogP3.43
Rot. Bonds6

About 2-ethyl-2,6-dimethylheptanal

2-ethyl-2,6-dimethylheptanal (PubChem CID 57421645) has the molecular formula C11H22O and a molecular weight of 170.30 g/mol. Its IUPAC name is 2-ethyl-2,6-dimethylheptanal.

Molecular Properties

Compound Name2-ethyl-2,6-dimethylheptanal
PubChem CID57421645
Molecular FormulaC11H22O
Molecular Weight170.30 g/mol
Exact Mass170.17
IUPAC Name2-ethyl-2,6-dimethylheptanal
SMILESCCC(C)(C=O)CCCC(C)C
InChIInChI=1S/C11H22O/c1-5-11(4,9-12)8-6-7-10(2)3/h9-10H,5-8H2,1-4H3
InChIKeyNWHKQPQHIVLICQ-UHFFFAOYSA-N
XLogP3.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.30
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-2,8-dimethylnonanal
CID 122553667
2-ethyl-2,6-dimethylheptanethial
CID 57421669
6-amino-2-ethyl-2-methylhexanal
CID 174609076
2-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-2-methylbutanal
CID 104554515
2-ethyl-2-methyldec-8-enal
CID 54065132
2-methyl-2-[[2-methylpropyl(pentan-3-yl)amino]methyl]butanal
CID 79491619
4-ethyl-4,8-dimethylnon-1-ene
CID 23657619
2-ethyl-2-methylhex-5-ynal
CID 131070429
2-methyl-2-(3-methylbutyl)-3-oxoheptanal
CID 141045753
2,2-dimethylbutane;2,6-dimethylhept-1-ene;methanethioic S-acid
CID 143571588
3,7-dimethyloctan-3-yl propanoate
CID 166045706
2-methyl-2-[[methyl(4-methylpentan-2-yl)amino]methyl]butanal
CID 62276452

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2,6-dimethylheptanal?
The IUPAC name of 2-ethyl-2,6-dimethylheptanal (CID 57421645) is 2-ethyl-2,6-dimethylheptanal.
What is the SMILES notation for 2-ethyl-2,6-dimethylheptanal?
The canonical SMILES for 2-ethyl-2,6-dimethylheptanal is CCC(C)(C=O)CCCC(C)C.
What is the InChIKey of 2-ethyl-2,6-dimethylheptanal?
The InChIKey is NWHKQPQHIVLICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O/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-dimethylheptanal?
2-ethyl-2,6-dimethylheptanal has a molecular weight of 170.30 g/mol, XLogP of 3.43, 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-dimethylheptanal is sourced from PubChem (CID 57421645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).