1-Octanol, 4-chloro, acetate

C10H19ClO2 — CID 527875

IUPAC4-chlorooctyl acetate
SMILESCCCCC(CCCOC(=O)C)Cl
InChIInChI=1S/C10H19ClO2/c1-3-4-6-10(11)7-5-8-13-9(2)12/h10H,3-8H2,1-2H3
InChIKeyOGGYXTBFASQZAF-UHFFFAOYSA-N
MW206.71 g/mol
LogP3.30
Rot. Bonds8

About 1-Octanol, 4-chloro, acetate

1-Octanol, 4-chloro, acetate (PubChem CID 527875) has the molecular formula C10H19ClO2 and a molecular weight of 206.71 g/mol. Its IUPAC name is 4-chlorooctyl acetate.

Molecular Properties

Compound Name1-Octanol, 4-chloro, acetate
PubChem CID527875
Molecular FormulaC10H19ClO2
Molecular Weight206.71 g/mol
Exact Mass206.11
IUPAC Name4-chlorooctyl acetate
SMILESCCCCC(CCCOC(=O)C)Cl
InChIInChI=1S/C10H19ClO2/c1-3-4-6-10(11)7-5-8-13-9(2)12/h10H,3-8H2,1-2H3
InChIKeyOGGYXTBFASQZAF-UHFFFAOYSA-N
XLogP3.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity137

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.71
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-Octanol, 4-chloro, acetate 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

Acetic acid, 2-chloro-, dodecyl ester
CID 228182
Octadecyl chloroacetate
CID 79299
Nonyl chloroacetate
CID 228760
Octyl chloroacetate
CID 228762
Decyl 2-chloroacetate
CID 229381
Ethyl 6,8-dichlorooctanoate
CID 14053
Octan-2-yl 2-chloroacetate
CID 89333
Hexadecyl chloroacetate
CID 104090
Decyl dichloroacetate
CID 522796
Octyl dichloroacetate
CID 525090
1-Hexanol, 6-chloro-, 1-acetate
CID 170285
5-Chlorooctyl acetate
CID 527876

Frequently Asked Questions

What is the IUPAC name of 1-Octanol, 4-chloro, acetate?
The IUPAC name of 1-Octanol, 4-chloro, acetate (CID 527875) is 4-chlorooctyl acetate.
What is the SMILES notation for 1-Octanol, 4-chloro, acetate?
The canonical SMILES for 1-Octanol, 4-chloro, acetate is CCCCC(CCCOC(=O)C)Cl.
What is the InChIKey of 1-Octanol, 4-chloro, acetate?
The InChIKey is OGGYXTBFASQZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19ClO2/c1-3-4-6-10(11)7-5-8-13-9(2)12/h10H,3-8H2,1-2H3.
What are the key properties of 1-Octanol, 4-chloro, acetate?
1-Octanol, 4-chloro, acetate has a molecular weight of 206.71 g/mol, XLogP of 3.30, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-Octanol, 4-chloro, acetate is sourced from PubChem (CID 527875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).