3-chlorooctan-3-yl acetate

C10H19ClO2 — CID 142628570

IUPAC3-chlorooctan-3-yl acetate
SMILESCCCCCC(Cl)(CC)OC(C)=O
InChIInChI=1S/C10H19ClO2/c1-4-6-7-8-10(11,5-2)13-9(3)12/h4-8H2,1-3H3
InChIKeyCXIDTZRSXRLCAZ-UHFFFAOYSA-N
MW206.71 g/mol
LogP3.47
Rot. Bonds6

About 3-chlorooctan-3-yl acetate

3-chlorooctan-3-yl acetate (PubChem CID 142628570) has the molecular formula C10H19ClO2 and a molecular weight of 206.71 g/mol. Its IUPAC name is 3-chlorooctan-3-yl acetate.

Molecular Properties

Compound Name3-chlorooctan-3-yl acetate
PubChem CID142628570
Molecular FormulaC10H19ClO2
Molecular Weight206.71 g/mol
Exact Mass206.11
IUPAC Name3-chlorooctan-3-yl acetate
SMILESCCCCCC(Cl)(CC)OC(C)=O
InChIInChI=1S/C10H19ClO2/c1-4-6-7-8-10(11,5-2)13-9(3)12/h4-8H2,1-3H3
InChIKeyCXIDTZRSXRLCAZ-UHFFFAOYSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.71
LogP ≤ 53.47
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'}

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Related Compounds

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CID 87256953
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5-propyldecan-5-yl acetate
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(2S)-2-acetyloxy-2-hydroxypentadecanoic acid
CID 175076538
2-acetyloxy-2-propyloctanoic acid
CID 175290994
bis(trichloromethyl) carbonate;hexane
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2-acetamidooctan-2-yl acetate
CID 88542217
2-chloro-2-ethylheptanoic acid
CID 178066916
azane;3-methylhenicosan-3-ol;hydrochloride
CID 173459542
acetyl 2-chloro-2-ethylhexaneperoxoate
CID 20558305
4-hydroxy-4-methyltetradecan-2-one
CID 174972394

Frequently Asked Questions

What is the IUPAC name of 3-chlorooctan-3-yl acetate?
The IUPAC name of 3-chlorooctan-3-yl acetate (CID 142628570) is 3-chlorooctan-3-yl acetate.
What is the SMILES notation for 3-chlorooctan-3-yl acetate?
The canonical SMILES for 3-chlorooctan-3-yl acetate is CCCCCC(Cl)(CC)OC(C)=O.
What is the InChIKey of 3-chlorooctan-3-yl acetate?
The InChIKey is CXIDTZRSXRLCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19ClO2/c1-4-6-7-8-10(11,5-2)13-9(3)12/h4-8H2,1-3H3.
What are the key properties of 3-chlorooctan-3-yl acetate?
3-chlorooctan-3-yl acetate has a molecular weight of 206.71 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorooctan-3-yl acetate is sourced from PubChem (CID 142628570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).