1-chloropropane;henicosanal

C24H49ClO — CID 175209916

IUPAC1-chloropropane;henicosanal
SMILESCCCCCCCCCCCCCCCCCCCCC=O.CCCCl
InChIInChI=1S/C21H42O.C3H7Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22;1-2-3-4/h21H,2-20H2,1H3;2-3H2,1H3
InChIKeyXSEJSVJEKUPKRN-UHFFFAOYSA-N
MW389.11 g/mol
LogP9.25
Rot. Bonds20

About 1-chloropropane;henicosanal

1-chloropropane;henicosanal (PubChem CID 175209916) has the molecular formula C24H49ClO and a molecular weight of 389.11 g/mol. Its IUPAC name is 1-chloropropane;henicosanal.

Molecular Properties

Compound Name1-chloropropane;henicosanal
PubChem CID175209916
Molecular FormulaC24H49ClO
Molecular Weight389.11 g/mol
Exact Mass388.35
IUPAC Name1-chloropropane;henicosanal
SMILESCCCCCCCCCCCCCCCCCCCCC=O.CCCCl
InChIInChI=1S/C21H42O.C3H7Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22;1-2-3-4/h21H,2-20H2,1H3;2-3H2,1H3
InChIKeyXSEJSVJEKUPKRN-UHFFFAOYSA-N
XLogP9.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.11
LogP ≤ 59.25
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-chlorohexane;hexanal
CID 175205493
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
acetaldehyde;dodecanal
CID 163903587
calcium;hydride;octanal
CID 173446851
hexanal;titanium
CID 87066655
hexanal;trihydrochloride
CID 175325753

Frequently Asked Questions

What is the IUPAC name of 1-chloropropane;henicosanal?
The IUPAC name of 1-chloropropane;henicosanal (CID 175209916) is 1-chloropropane;henicosanal.
What is the SMILES notation for 1-chloropropane;henicosanal?
The canonical SMILES for 1-chloropropane;henicosanal is CCCCCCCCCCCCCCCCCCCCC=O.CCCCl.
What is the InChIKey of 1-chloropropane;henicosanal?
The InChIKey is XSEJSVJEKUPKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O.C3H7Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22;1-2-3-4/h21H,2-20H2,1H3;2-3H2,1H3.
What are the key properties of 1-chloropropane;henicosanal?
1-chloropropane;henicosanal has a molecular weight of 389.11 g/mol, XLogP of 9.25, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropropane;henicosanal is sourced from PubChem (CID 175209916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).