1-chlorohexane;hexanal

C12H25ClO — CID 175205493

IUPAC1-chlorohexane;hexanal
SMILESCCCCCC=O.CCCCCCCl
InChIInChI=1S/C6H13Cl.C6H12O/c2*1-2-3-4-5-6-7/h2-6H2,1H3;6H,2-5H2,1H3
InChIKeyVATVELOUQVXGOV-UHFFFAOYSA-N
MW220.78 g/mol
LogP4.57
Rot. Bonds8

About 1-chlorohexane;hexanal

1-chlorohexane;hexanal (PubChem CID 175205493) has the molecular formula C12H25ClO and a molecular weight of 220.78 g/mol. Its IUPAC name is 1-chlorohexane;hexanal.

Molecular Properties

Compound Name1-chlorohexane;hexanal
PubChem CID175205493
Molecular FormulaC12H25ClO
Molecular Weight220.78 g/mol
Exact Mass220.16
IUPAC Name1-chlorohexane;hexanal
SMILESCCCCCC=O.CCCCCCCl
InChIInChI=1S/C6H13Cl.C6H12O/c2*1-2-3-4-5-6-7/h2-6H2,1H3;6H,2-5H2,1H3
InChIKeyVATVELOUQVXGOV-UHFFFAOYSA-N
XLogP4.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.78
LogP ≤ 54.57
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
chloroethane;hexanal
CID 175209902
decanal;decane
CID 157361056
tetrakis(rhodium);tridecanal
CID 173078093
azane;octadecanal
CID 87079794
undecanal;hydrate
CID 154984235
decanal;dihydrochloride
CID 87616227
ruthenium;tridecanal
CID 175429355
calcium;hydride;octanal
CID 173446851
acetaldehyde;dodecanal
CID 163903587
hexanal;titanium
CID 87066655
hexanal;trihydrochloride
CID 175325753

Frequently Asked Questions

What is the IUPAC name of 1-chlorohexane;hexanal?
The IUPAC name of 1-chlorohexane;hexanal (CID 175205493) is 1-chlorohexane;hexanal.
What is the SMILES notation for 1-chlorohexane;hexanal?
The canonical SMILES for 1-chlorohexane;hexanal is CCCCCC=O.CCCCCCCl.
What is the InChIKey of 1-chlorohexane;hexanal?
The InChIKey is VATVELOUQVXGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13Cl.C6H12O/c2*1-2-3-4-5-6-7/h2-6H2,1H3;6H,2-5H2,1H3.
What are the key properties of 1-chlorohexane;hexanal?
1-chlorohexane;hexanal has a molecular weight of 220.78 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chlorohexane;hexanal is sourced from PubChem (CID 175205493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).