2-chloro-5-ethyl-2,3,6-trimethylheptane

C12H25Cl — CID 156508677

IUPAC2-chloro-5-ethyl-2,3,6-trimethylheptane
SMILESCCC(CC(C)C(C)(C)Cl)C(C)C
InChIInChI=1S/C12H25Cl/c1-7-11(9(2)3)8-10(4)12(5,6)13/h9-11H,7-8H2,1-6H3
InChIKeyCEQALBCOLSFRAI-UHFFFAOYSA-N
MW204.78 g/mol
LogP4.71
Rot. Bonds5

About 2-chloro-5-ethyl-2,3,6-trimethylheptane

2-chloro-5-ethyl-2,3,6-trimethylheptane (PubChem CID 156508677) has the molecular formula C12H25Cl and a molecular weight of 204.78 g/mol. Its IUPAC name is 2-chloro-5-ethyl-2,3,6-trimethylheptane.

Molecular Properties

Compound Name2-chloro-5-ethyl-2,3,6-trimethylheptane
PubChem CID156508677
Molecular FormulaC12H25Cl
Molecular Weight204.78 g/mol
Exact Mass204.16
IUPAC Name2-chloro-5-ethyl-2,3,6-trimethylheptane
SMILESCCC(CC(C)C(C)(C)Cl)C(C)C
InChIInChI=1S/C12H25Cl/c1-7-11(9(2)3)8-10(4)12(5,6)13/h9-11H,7-8H2,1-6H3
InChIKeyCEQALBCOLSFRAI-UHFFFAOYSA-N
XLogP4.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.78
LogP ≤ 54.71
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

6-ethyl-2,2,3-trimethyl-5-pentan-3-yloctane
CID 158668503
bis(3-ethyl-2,5-dimethylhexane);2,3,5-trimethylhexane
CID 158124922
3,5-diethyl-2-methyloctane
CID 57491216
2-chloro-2,3-dimethylhexane;cyclohexane
CID 175373008
3-tert-butyl-4-ethyl-2,2-dimethylhexane
CID 57493156
(3R)-3-(fluoromethyl)-2-methylpentane
CID 88580229
2-chloro-2,3-dimethyltridecane
CID 87222996
2-chloro-2,3-dimethylnonane
CID 87897655
3-(aminomethyl)-6,7,7-trimethyloctan-4-ol
CID 65188124
3-ethyl-4-methylpentanal
CID 57153829
(2-ethyl-3-methylbutyl)alumane
CID 174381609
(3R)-3-ethyl-2-methylhexane
CID 59954424

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-ethyl-2,3,6-trimethylheptane?
The IUPAC name of 2-chloro-5-ethyl-2,3,6-trimethylheptane (CID 156508677) is 2-chloro-5-ethyl-2,3,6-trimethylheptane.
What is the SMILES notation for 2-chloro-5-ethyl-2,3,6-trimethylheptane?
The canonical SMILES for 2-chloro-5-ethyl-2,3,6-trimethylheptane is CCC(CC(C)C(C)(C)Cl)C(C)C.
What is the InChIKey of 2-chloro-5-ethyl-2,3,6-trimethylheptane?
The InChIKey is CEQALBCOLSFRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25Cl/c1-7-11(9(2)3)8-10(4)12(5,6)13/h9-11H,7-8H2,1-6H3.
What are the key properties of 2-chloro-5-ethyl-2,3,6-trimethylheptane?
2-chloro-5-ethyl-2,3,6-trimethylheptane has a molecular weight of 204.78 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-ethyl-2,3,6-trimethylheptane is sourced from PubChem (CID 156508677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).