2,2,3,3-tetraethylbutanedial

C12H22O2 — CID 154181619

IUPAC2,2,3,3-tetraethylbutanedial
SMILESCCC(C=O)(CC)C(C=O)(CC)CC
InChIInChI=1S/C12H22O2/c1-5-11(6-2,9-13)12(7-3,8-4)10-14/h9-10H,5-8H2,1-4H3
InChIKeyAGTNGGJXORZUBL-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.00
Rot. Bonds7

About 2,2,3,3-tetraethylbutanedial

2,2,3,3-tetraethylbutanedial (PubChem CID 154181619) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 2,2,3,3-tetraethylbutanedial.

Molecular Properties

Compound Name2,2,3,3-tetraethylbutanedial
PubChem CID154181619
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name2,2,3,3-tetraethylbutanedial
SMILESCCC(C=O)(CC)C(C=O)(CC)CC
InChIInChI=1S/C12H22O2/c1-5-11(6-2,9-13)12(7-3,8-4)10-14/h9-10H,5-8H2,1-4H3
InChIKeyAGTNGGJXORZUBL-UHFFFAOYSA-N
XLogP3.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-2-iodobutanal
CID 12527547
2-chloro-2-methylbutanal
CID 13199209
2-ethyl-2,3,3-trimethylbutanedial
CID 142704092
2-ethyl-2-(hydroxymethyl)pentanal
CID 19088220
2,2-diethylundecanal
CID 152675442
2,2-diethyl-4,4-dimethoxybutanal
CID 157035377
4-ethyl-4-formylheptanedioic acid
CID 102446451
2-amino-2-(dimethylamino)butanal
CID 87544276
2-ethyl-2-(hydroxymethyl)-4-methylpentanal
CID 154351478
2-butan-2-yl-2-ethylpropanedial
CID 173414465
3-formylpentane-3-sulfonic acid
CID 174571660
2-methyl-2-sulfanylhexanal
CID 88843028

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetraethylbutanedial?
The IUPAC name of 2,2,3,3-tetraethylbutanedial (CID 154181619) is 2,2,3,3-tetraethylbutanedial.
What is the SMILES notation for 2,2,3,3-tetraethylbutanedial?
The canonical SMILES for 2,2,3,3-tetraethylbutanedial is CCC(C=O)(CC)C(C=O)(CC)CC.
What is the InChIKey of 2,2,3,3-tetraethylbutanedial?
The InChIKey is AGTNGGJXORZUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-5-11(6-2,9-13)12(7-3,8-4)10-14/h9-10H,5-8H2,1-4H3.
What are the key properties of 2,2,3,3-tetraethylbutanedial?
2,2,3,3-tetraethylbutanedial has a molecular weight of 198.31 g/mol, XLogP of 3.00, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetraethylbutanedial is sourced from PubChem (CID 154181619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).