2,3-dichloro-2-ethylhexanal

C8H14Cl2O — CID 10176538

IUPAC2,3-dichloro-2-ethylhexanal
SMILESCCCC(Cl)C(Cl)(C=O)CC
InChIInChI=1S/C8H14Cl2O/c1-3-5-7(9)8(10,4-2)6-11/h6-7H,3-5H2,1-2H3
InChIKeyVBTHSHMKRYTTTF-UHFFFAOYSA-N
MW197.10 g/mol
LogP2.98
Rot. Bonds5

About 2,3-dichloro-2-ethylhexanal

2,3-dichloro-2-ethylhexanal (PubChem CID 10176538) has the molecular formula C8H14Cl2O and a molecular weight of 197.10 g/mol. Its IUPAC name is 2,3-dichloro-2-ethylhexanal.

Molecular Properties

Compound Name2,3-dichloro-2-ethylhexanal
PubChem CID10176538
Molecular FormulaC8H14Cl2O
Molecular Weight197.10 g/mol
Exact Mass196.04
IUPAC Name2,3-dichloro-2-ethylhexanal
SMILESCCCC(Cl)C(Cl)(C=O)CC
InChIInChI=1S/C8H14Cl2O/c1-3-5-7(9)8(10,4-2)6-11/h6-7H,3-5H2,1-2H3
InChIKeyVBTHSHMKRYTTTF-UHFFFAOYSA-N
XLogP2.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.10
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-2-ethylhexanal?
The IUPAC name of 2,3-dichloro-2-ethylhexanal (CID 10176538) is 2,3-dichloro-2-ethylhexanal.
What is the SMILES notation for 2,3-dichloro-2-ethylhexanal?
The canonical SMILES for 2,3-dichloro-2-ethylhexanal is CCCC(Cl)C(Cl)(C=O)CC.
What is the InChIKey of 2,3-dichloro-2-ethylhexanal?
The InChIKey is VBTHSHMKRYTTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14Cl2O/c1-3-5-7(9)8(10,4-2)6-11/h6-7H,3-5H2,1-2H3.
What are the key properties of 2,3-dichloro-2-ethylhexanal?
2,3-dichloro-2-ethylhexanal has a molecular weight of 197.10 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-2-ethylhexanal is sourced from PubChem (CID 10176538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).