chloroethane;hexanal

C8H17ClO — CID 175209902

IUPACchloroethane;hexanal
SMILESCCCCCC=O.CCCl
InChIInChI=1S/C6H12O.C2H5Cl/c1-2-3-4-5-6-7;1-2-3/h6H,2-5H2,1H3;2H2,1H3
InChIKeyUEZRTYGWBRKYKY-UHFFFAOYSA-N
MW164.68 g/mol
LogP3.01
Rot. Bonds4

About chloroethane;hexanal

chloroethane;hexanal (PubChem CID 175209902) has the molecular formula C8H17ClO and a molecular weight of 164.68 g/mol. Its IUPAC name is chloroethane;hexanal.

Molecular Properties

Compound Namechloroethane;hexanal
PubChem CID175209902
Molecular FormulaC8H17ClO
Molecular Weight164.68 g/mol
Exact Mass164.10
IUPAC Namechloroethane;hexanal
SMILESCCCCCC=O.CCCl
InChIInChI=1S/C6H12O.C2H5Cl/c1-2-3-4-5-6-7;1-2-3/h6H,2-5H2,1H3;2H2,1H3
InChIKeyUEZRTYGWBRKYKY-UHFFFAOYSA-N
XLogP3.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.68
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-chloropropane;henicosanal
CID 175209916
decanal;decane
CID 157361056
hexanal;titanium
CID 87066655
hexanal;trihydrochloride
CID 175325753
1-chlorohexane;hexanal
CID 175205493
azane;octadecanal
CID 87079794
tetrakis(rhodium);tridecanal
CID 173078093
undecanal;hydrate
CID 154984235
decanal;dihydrochloride
CID 87616227
ruthenium;tridecanal
CID 175429355
calcium;hydride;octanal
CID 173446851
(6E,12E)-octadeca-6,12-dienal
CID 10220937

Frequently Asked Questions

What is the IUPAC name of chloroethane;hexanal?
The IUPAC name of chloroethane;hexanal (CID 175209902) is chloroethane;hexanal.
What is the SMILES notation for chloroethane;hexanal?
The canonical SMILES for chloroethane;hexanal is CCCCCC=O.CCCl.
What is the InChIKey of chloroethane;hexanal?
The InChIKey is UEZRTYGWBRKYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O.C2H5Cl/c1-2-3-4-5-6-7;1-2-3/h6H,2-5H2,1H3;2H2,1H3.
What are the key properties of chloroethane;hexanal?
chloroethane;hexanal has a molecular weight of 164.68 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for chloroethane;hexanal is sourced from PubChem (CID 175209902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).