2-butyloctyl 8-chloro-8-oxooctanoate

C20H37ClO3 — CID 169107753

IUPAC2-butyloctyl 8-chloro-8-oxooctanoate
SMILESCCCCCCC(CCCC)COC(=O)CCCCCCC(=O)Cl
InChIInChI=1S/C20H37ClO3/c1-3-5-7-10-14-18(13-6-4-2)17-24-20(23)16-12-9-8-11-15-19(21)22/h18H,3-17H2,1-2H3
InChIKeyNFSIYMBAURQICB-UHFFFAOYSA-N
MW360.97 g/mol
LogP6.41
Rot. Bonds17

About 2-butyloctyl 8-chloro-8-oxooctanoate

2-butyloctyl 8-chloro-8-oxooctanoate (PubChem CID 169107753) has the molecular formula C20H37ClO3 and a molecular weight of 360.97 g/mol. Its IUPAC name is 2-butyloctyl 8-chloro-8-oxooctanoate.

Molecular Properties

Compound Name2-butyloctyl 8-chloro-8-oxooctanoate
PubChem CID169107753
Molecular FormulaC20H37ClO3
Molecular Weight360.97 g/mol
Exact Mass360.24
IUPAC Name2-butyloctyl 8-chloro-8-oxooctanoate
SMILESCCCCCCC(CCCC)COC(=O)CCCCCCC(=O)Cl
InChIInChI=1S/C20H37ClO3/c1-3-5-7-10-14-18(13-6-4-2)17-24-20(23)16-12-9-8-11-15-19(21)22/h18H,3-17H2,1-2H3
InChIKeyNFSIYMBAURQICB-UHFFFAOYSA-N
XLogP6.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.97
LogP ≤ 56.41
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'}

Analyze 2-butyloctyl 8-chloro-8-oxooctanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-2-hexadecylicosyl] octanoate
CID 98094426
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853
2-hexyldecyl hexadecanoate
CID 3017919
2-tetradecyloctadecyl hexadecanoate
CID 3023956
2-octyldodecyl docosanoate
CID 22623513
2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate
CID 146576807
2-butyloctyl 8-bromooctanoate
CID 129071902
1-O-(2-hexylnonyl) 13-O-(2-hexyloctyl) 7-oxotridecanedioate
CID 166055312
2-hexyldecyl 8-aminooctadecanoate
CID 169107507
2-hexyldecyl 10-oxopentadecanoate
CID 166099215
hexadecanoic acid;2-hexyldecyl dodecanoate
CID 159959030
2-ethylhexyl 9-ethyloctadecanoate
CID 166859369

Frequently Asked Questions

What is the IUPAC name of 2-butyloctyl 8-chloro-8-oxooctanoate?
The IUPAC name of 2-butyloctyl 8-chloro-8-oxooctanoate (CID 169107753) is 2-butyloctyl 8-chloro-8-oxooctanoate.
What is the SMILES notation for 2-butyloctyl 8-chloro-8-oxooctanoate?
The canonical SMILES for 2-butyloctyl 8-chloro-8-oxooctanoate is CCCCCCC(CCCC)COC(=O)CCCCCCC(=O)Cl.
What is the InChIKey of 2-butyloctyl 8-chloro-8-oxooctanoate?
The InChIKey is NFSIYMBAURQICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37ClO3/c1-3-5-7-10-14-18(13-6-4-2)17-24-20(23)16-12-9-8-11-15-19(21)22/h18H,3-17H2,1-2H3.
What are the key properties of 2-butyloctyl 8-chloro-8-oxooctanoate?
2-butyloctyl 8-chloro-8-oxooctanoate has a molecular weight of 360.97 g/mol, XLogP of 6.41, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyloctyl 8-chloro-8-oxooctanoate is sourced from PubChem (CID 169107753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).