6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]-2-methylhexanal

C16H22Cl2O3 — CID 141399860

IUPAC6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]-2-methylhexanal
SMILESCC(C=O)CCCCOCCOCc1c(Cl)cccc1Cl
InChIInChI=1S/C16H22Cl2O3/c1-13(11-19)5-2-3-8-20-9-10-21-12-14-15(17)6-4-7-16(14)18/h4,6-7,11,13H,2-3,5,8-10,12H2,1H3
InChIKeyCXBALJUGGNNFOB-UHFFFAOYSA-N
MW333.26 g/mol
LogP4.53
Rot. Bonds11

About 6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]-2-methylhexanal

6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]-2-methylhexanal (PubChem CID 141399860) has the molecular formula C16H22Cl2O3 and a molecular weight of 333.26 g/mol. Its IUPAC name is 6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]-2-methylhexanal.

Molecular Properties

Compound Name6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]-2-methylhexanal
PubChem CID141399860
Molecular FormulaC16H22Cl2O3
Molecular Weight333.26 g/mol
Exact Mass332.09
IUPAC Name6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]-2-methylhexanal
SMILESCC(C=O)CCCCOCCOCc1c(Cl)cccc1Cl
InChIInChI=1S/C16H22Cl2O3/c1-13(11-19)5-2-3-8-20-9-10-21-12-14-15(17)6-4-7-16(14)18/h4,6-7,11,13H,2-3,5,8-10,12H2,1H3
InChIKeyCXBALJUGGNNFOB-UHFFFAOYSA-N
XLogP4.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.26
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]-2-methylhexanal?
The IUPAC name of 6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]-2-methylhexanal (CID 141399860) is 6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]-2-methylhexanal.
What is the SMILES notation for 6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]-2-methylhexanal?
The canonical SMILES for 6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]-2-methylhexanal is CC(C=O)CCCCOCCOCc1c(Cl)cccc1Cl.
What is the InChIKey of 6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]-2-methylhexanal?
The InChIKey is CXBALJUGGNNFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2O3/c1-13(11-19)5-2-3-8-20-9-10-21-12-14-15(17)6-4-7-16(14)18/h4,6-7,11,13H,2-3,5,8-10,12H2,1H3.
What are the key properties of 6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]-2-methylhexanal?
6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]-2-methylhexanal has a molecular weight of 333.26 g/mol, XLogP of 4.53, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]-2-methylhexanal is sourced from PubChem (CID 141399860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).