butyl 9-chloro-9-oxononanoate

C13H23ClO3 — CID 11043595

IUPACbutyl 9-chloro-9-oxononanoate
SMILESCCCCOC(=O)CCCCCCCC(=O)Cl
InChIInChI=1S/C13H23ClO3/c1-2-3-11-17-13(16)10-8-6-4-5-7-9-12(14)15/h2-11H2,1H3
InChIKeyULDJPDKXMANHIJ-UHFFFAOYSA-N
MW262.78 g/mol
LogP3.83
Rot. Bonds11

About butyl 9-chloro-9-oxononanoate

butyl 9-chloro-9-oxononanoate (PubChem CID 11043595) has the molecular formula C13H23ClO3 and a molecular weight of 262.78 g/mol. Its IUPAC name is butyl 9-chloro-9-oxononanoate.

Molecular Properties

Compound Namebutyl 9-chloro-9-oxononanoate
PubChem CID11043595
Molecular FormulaC13H23ClO3
Molecular Weight262.78 g/mol
Exact Mass262.13
IUPAC Namebutyl 9-chloro-9-oxononanoate
SMILESCCCCOC(=O)CCCCCCCC(=O)Cl
InChIInChI=1S/C13H23ClO3/c1-2-3-11-17-13(16)10-8-6-4-5-7-9-12(14)15/h2-11H2,1H3
InChIKeyULDJPDKXMANHIJ-UHFFFAOYSA-N
XLogP3.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.78
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dibutyl heptadecanedioate
CID 87117348
butyl dodecanoate;stannane
CID 173127459
butyl nonadecanoate
CID 3015296
butyl octadecanoate;stannane
CID 173304092
butyl pentacosanoate
CID 54548273
1-O-butyl 7-O-dodecyl heptanedioate
CID 91732656
butyl octadecanoate;octyl hexadecanoate
CID 175006742
1-O-butyl 6-O-decyl hexanedioate
CID 3018277
1-O-butyl 7-O-nonyl heptanedioate
CID 91732654
pentacosyl octadecanoate
CID 3085781
1-O-heptyl 10-O-hexadecyl decanedioate
CID 91729407
dioctyl tridecanedioate
CID 54130033

Frequently Asked Questions

What is the IUPAC name of butyl 9-chloro-9-oxononanoate?
The IUPAC name of butyl 9-chloro-9-oxononanoate (CID 11043595) is butyl 9-chloro-9-oxononanoate.
What is the SMILES notation for butyl 9-chloro-9-oxononanoate?
The canonical SMILES for butyl 9-chloro-9-oxononanoate is CCCCOC(=O)CCCCCCCC(=O)Cl.
What is the InChIKey of butyl 9-chloro-9-oxononanoate?
The InChIKey is ULDJPDKXMANHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClO3/c1-2-3-11-17-13(16)10-8-6-4-5-7-9-12(14)15/h2-11H2,1H3.
What are the key properties of butyl 9-chloro-9-oxononanoate?
butyl 9-chloro-9-oxononanoate has a molecular weight of 262.78 g/mol, XLogP of 3.83, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 9-chloro-9-oxononanoate is sourced from PubChem (CID 11043595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).