3,3,5-trichloro-4-ethylundecane

C13H25Cl3 — CID 160631730

IUPAC3,3,5-trichloro-4-ethylundecane
SMILESCCCCCCC(Cl)C(CC)C(Cl)(Cl)CC
InChIInChI=1S/C13H25Cl3/c1-4-7-8-9-10-12(14)11(5-2)13(15,16)6-3/h11-12H,4-10H2,1-3H3
InChIKeyFZNVVWQKGKIDPD-UHFFFAOYSA-N
MW287.70 g/mol
LogP6.17
Rot. Bonds9

About 3,3,5-trichloro-4-ethylundecane

3,3,5-trichloro-4-ethylundecane (PubChem CID 160631730) has the molecular formula C13H25Cl3 and a molecular weight of 287.70 g/mol. Its IUPAC name is 3,3,5-trichloro-4-ethylundecane.

Molecular Properties

Compound Name3,3,5-trichloro-4-ethylundecane
PubChem CID160631730
Molecular FormulaC13H25Cl3
Molecular Weight287.70 g/mol
Exact Mass286.10
IUPAC Name3,3,5-trichloro-4-ethylundecane
SMILESCCCCCCC(Cl)C(CC)C(Cl)(Cl)CC
InChIInChI=1S/C13H25Cl3/c1-4-7-8-9-10-12(14)11(5-2)13(15,16)6-3/h11-12H,4-10H2,1-3H3
InChIKeyFZNVVWQKGKIDPD-UHFFFAOYSA-N
XLogP6.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.70
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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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2-(1,1-dichloropropyl)octanoic acid
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17-chlorotritriacontane
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1,1-dichloroheptane
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3-chloro-2-methylheptane
CID 523767
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CID 151482832

Frequently Asked Questions

What is the IUPAC name of 3,3,5-trichloro-4-ethylundecane?
The IUPAC name of 3,3,5-trichloro-4-ethylundecane (CID 160631730) is 3,3,5-trichloro-4-ethylundecane.
What is the SMILES notation for 3,3,5-trichloro-4-ethylundecane?
The canonical SMILES for 3,3,5-trichloro-4-ethylundecane is CCCCCCC(Cl)C(CC)C(Cl)(Cl)CC.
What is the InChIKey of 3,3,5-trichloro-4-ethylundecane?
The InChIKey is FZNVVWQKGKIDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25Cl3/c1-4-7-8-9-10-12(14)11(5-2)13(15,16)6-3/h11-12H,4-10H2,1-3H3.
What are the key properties of 3,3,5-trichloro-4-ethylundecane?
3,3,5-trichloro-4-ethylundecane has a molecular weight of 287.70 g/mol, XLogP of 6.17, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5-trichloro-4-ethylundecane is sourced from PubChem (CID 160631730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).