1-chloro-4-ethyl-2,2-dimethyloctane

C12H25Cl — CID 66060389

IUPAC1-chloro-4-ethyl-2,2-dimethyloctane
SMILESCCCCC(CC)CC(C)(C)CCl
InChIInChI=1S/C12H25Cl/c1-5-7-8-11(6-2)9-12(3,4)10-13/h11H,5-10H2,1-4H3
InChIKeyBAIOTCZXENHXQG-UHFFFAOYSA-N
MW204.78 g/mol
LogP4.86
Rot. Bonds7

About 1-chloro-4-ethyl-2,2-dimethyloctane

1-chloro-4-ethyl-2,2-dimethyloctane (PubChem CID 66060389) has the molecular formula C12H25Cl and a molecular weight of 204.78 g/mol. Its IUPAC name is 1-chloro-4-ethyl-2,2-dimethyloctane.

Molecular Properties

Compound Name1-chloro-4-ethyl-2,2-dimethyloctane
PubChem CID66060389
Molecular FormulaC12H25Cl
Molecular Weight204.78 g/mol
Exact Mass204.16
IUPAC Name1-chloro-4-ethyl-2,2-dimethyloctane
SMILESCCCCC(CC)CC(C)(C)CCl
InChIInChI=1S/C12H25Cl/c1-5-7-8-11(6-2)9-12(3,4)10-13/h11H,5-10H2,1-4H3
InChIKeyBAIOTCZXENHXQG-UHFFFAOYSA-N
XLogP4.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.78
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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4-ethyl-2,2-dimethylundecane
CID 57148290
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CID 63408454
3,7-diethyl-5,5-bis(methoxymethyl)undecane
CID 122444816
1-chloro-2,2,4-trimethylheptane
CID 66059738
6-ethyl-3,4-dimethyl-4-propyldecane
CID 123655302
1-[1-chloro-2-(chloromethyl)-4-ethyloctan-2-yl]-2-methylbenzene
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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-ethyl-2,2-dimethyloctane?
The IUPAC name of 1-chloro-4-ethyl-2,2-dimethyloctane (CID 66060389) is 1-chloro-4-ethyl-2,2-dimethyloctane.
What is the SMILES notation for 1-chloro-4-ethyl-2,2-dimethyloctane?
The canonical SMILES for 1-chloro-4-ethyl-2,2-dimethyloctane is CCCCC(CC)CC(C)(C)CCl.
What is the InChIKey of 1-chloro-4-ethyl-2,2-dimethyloctane?
The InChIKey is BAIOTCZXENHXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25Cl/c1-5-7-8-11(6-2)9-12(3,4)10-13/h11H,5-10H2,1-4H3.
What are the key properties of 1-chloro-4-ethyl-2,2-dimethyloctane?
1-chloro-4-ethyl-2,2-dimethyloctane has a molecular weight of 204.78 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-ethyl-2,2-dimethyloctane is sourced from PubChem (CID 66060389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).