1-chloropentane;octacosane

C33H69Cl — CID 174937871

IUPAC1-chloropentane;octacosane
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC.CCCCCCl
InChIInChI=1S/C28H58.C5H11Cl/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6/h3-28H2,1-2H3;2-5H2,1H3
InChIKeyQFILXWKMVLLAMO-UHFFFAOYSA-N
MW501.37 g/mol
LogP13.58
Rot. Bonds28

About 1-chloropentane;octacosane

1-chloropentane;octacosane (PubChem CID 174937871) has the molecular formula C33H69Cl and a molecular weight of 501.37 g/mol. Its IUPAC name is 1-chloropentane;octacosane.

Molecular Properties

Compound Name1-chloropentane;octacosane
PubChem CID174937871
Molecular FormulaC33H69Cl
Molecular Weight501.37 g/mol
Exact Mass500.51
IUPAC Name1-chloropentane;octacosane
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC.CCCCCCl
InChIInChI=1S/C28H58.C5H11Cl/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6/h3-28H2,1-2H3;2-5H2,1H3
InChIKeyQFILXWKMVLLAMO-UHFFFAOYSA-N
XLogP13.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds28
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.37
LogP ≤ 513.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-chlorononane
CID 17185
1-chloropentadecane
CID 20996
1-chloropentane;tetracosane
CID 174427484
1-chloropentane;pentadecane
CID 174295582
CID 87162953
CID 87162953
sodium;1-chlorododecane;chloride
CID 175001889
azane;1-chlorohexadecane;hydrate
CID 174801150
1-chloroicosane;phosphane;dihydrochloride
CID 173449794
sodium;carbanide;1-chlorododecane
CID 175514406
1-chloropentane;ethane
CID 175284520
1-chlorohexane;N,N-dimethylmethanamine
CID 174391589
1-chloroicosane;dichlorophosphane
CID 173449796

Frequently Asked Questions

What is the IUPAC name of 1-chloropentane;octacosane?
The IUPAC name of 1-chloropentane;octacosane (CID 174937871) is 1-chloropentane;octacosane.
What is the SMILES notation for 1-chloropentane;octacosane?
The canonical SMILES for 1-chloropentane;octacosane is CCCCCCCCCCCCCCCCCCCCCCCCCCCC.CCCCCCl.
What is the InChIKey of 1-chloropentane;octacosane?
The InChIKey is QFILXWKMVLLAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H58.C5H11Cl/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6/h3-28H2,1-2H3;2-5H2,1H3.
What are the key properties of 1-chloropentane;octacosane?
1-chloropentane;octacosane has a molecular weight of 501.37 g/mol, XLogP of 13.58, 28 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropentane;octacosane is sourced from PubChem (CID 174937871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).