cyclohexane;octanoyl chloride

C14H27ClO — CID 175478267

IUPACcyclohexane;octanoyl chloride
SMILESC1CCCCC1.CCCCCCCC(=O)Cl
InChIInChI=1S/C8H15ClO.C6H12/c1-2-3-4-5-6-7-8(9)10;1-2-4-6-5-3-1/h2-7H2,1H3;1-6H2
InChIKeyUKWLITUVUQTYMG-UHFFFAOYSA-N
MW246.82 g/mol
LogP5.45
Rot. Bonds6

About cyclohexane;octanoyl chloride

cyclohexane;octanoyl chloride (PubChem CID 175478267) has the molecular formula C14H27ClO and a molecular weight of 246.82 g/mol. Its IUPAC name is cyclohexane;octanoyl chloride.

Molecular Properties

Compound Namecyclohexane;octanoyl chloride
PubChem CID175478267
Molecular FormulaC14H27ClO
Molecular Weight246.82 g/mol
Exact Mass246.18
IUPAC Namecyclohexane;octanoyl chloride
SMILESC1CCCCC1.CCCCCCCC(=O)Cl
InChIInChI=1S/C8H15ClO.C6H12/c1-2-3-4-5-6-7-8(9)10;1-2-4-6-5-3-1/h2-7H2,1H3;1-6H2
InChIKeyUKWLITUVUQTYMG-UHFFFAOYSA-N
XLogP5.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.82
LogP ≤ 55.45
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

nonadecanoyl chloride
CID 4250939
sodium;bis(dodecanoyl chloride);hydride
CID 175516799
dimethylphosphorylmethane;nonanoyl chloride
CID 91004797
benzene;hexanoyl chloride
CID 174698331
(E)-hexadec-9-enoyl chloride
CID 6272807
hexadec-9-enoyl chloride
CID 5109845
(Z)-octadec-6-enoyl chloride
CID 87496565
(Z)-heptadec-10-enoyl chloride
CID 14430044
pentanoyl chloride;hydrofluoride
CID 174423538
(Z)-octadec-9-enoyl chloride;dihydrochloride
CID 141041572
octadeca-8,10-diynoyl chloride
CID 87770394
(11Z,14Z)-icosa-11,14-dienoyl chloride
CID 124636194

Frequently Asked Questions

What is the IUPAC name of cyclohexane;octanoyl chloride?
The IUPAC name of cyclohexane;octanoyl chloride (CID 175478267) is cyclohexane;octanoyl chloride.
What is the SMILES notation for cyclohexane;octanoyl chloride?
The canonical SMILES for cyclohexane;octanoyl chloride is C1CCCCC1.CCCCCCCC(=O)Cl.
What is the InChIKey of cyclohexane;octanoyl chloride?
The InChIKey is UKWLITUVUQTYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClO.C6H12/c1-2-3-4-5-6-7-8(9)10;1-2-4-6-5-3-1/h2-7H2,1H3;1-6H2.
What are the key properties of cyclohexane;octanoyl chloride?
cyclohexane;octanoyl chloride has a molecular weight of 246.82 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane;octanoyl chloride is sourced from PubChem (CID 175478267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).