2-butyloctanoyl chloride

C12H23ClO — CID 22341435

IUPAC2-butyloctanoyl chloride
SMILESCCCCCCC(CCCC)C(=O)Cl
InChIInChI=1S/C12H23ClO/c1-3-5-7-8-10-11(12(13)14)9-6-4-2/h11H,3-10H2,1-2H3
InChIKeyRWUTXZOKQFXNQM-UHFFFAOYSA-N
MW218.77 g/mol
LogP4.53
Rot. Bonds9

About 2-butyloctanoyl chloride

2-butyloctanoyl chloride (PubChem CID 22341435) has the molecular formula C12H23ClO and a molecular weight of 218.77 g/mol. Its IUPAC name is 2-butyloctanoyl chloride.

Molecular Properties

Compound Name2-butyloctanoyl chloride
PubChem CID22341435
Molecular FormulaC12H23ClO
Molecular Weight218.77 g/mol
Exact Mass218.14
IUPAC Name2-butyloctanoyl chloride
SMILESCCCCCCC(CCCC)C(=O)Cl
InChIInChI=1S/C12H23ClO/c1-3-5-7-8-10-11(12(13)14)9-6-4-2/h11H,3-10H2,1-2H3
InChIKeyRWUTXZOKQFXNQM-UHFFFAOYSA-N
XLogP4.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.77
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

2-hexylundecanoyl chloride
CID 143261788
(2S)-2-butyldecanoic acid
CID 98176194
3-butylundecan-2-one
CID 10922232
22,24-di(henicosyl)pentatetracontan-23-one
CID 174350862
9,11-dipentylnonadecan-10-one
CID 174915946
11,13-diheptyltricosan-12-one
CID 175328104
2-methyldecanoyl chloride
CID 19022279
2-butylnonanoate
CID 20977072
(2S)-2-butyloctanoate
CID 86308644
(2S)-2-methyloctadecanoyl chloride
CID 88703138
4-butyl-2-methyldecan-3-one
CID 130218662
2-chlorooctadecanoyl chloride
CID 20512617

Frequently Asked Questions

What is the IUPAC name of 2-butyloctanoyl chloride?
The IUPAC name of 2-butyloctanoyl chloride (CID 22341435) is 2-butyloctanoyl chloride.
What is the SMILES notation for 2-butyloctanoyl chloride?
The canonical SMILES for 2-butyloctanoyl chloride is CCCCCCC(CCCC)C(=O)Cl.
What is the InChIKey of 2-butyloctanoyl chloride?
The InChIKey is RWUTXZOKQFXNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23ClO/c1-3-5-7-8-10-11(12(13)14)9-6-4-2/h11H,3-10H2,1-2H3.
What are the key properties of 2-butyloctanoyl chloride?
2-butyloctanoyl chloride has a molecular weight of 218.77 g/mol, XLogP of 4.53, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyloctanoyl chloride is sourced from PubChem (CID 22341435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).