3-(chloromethyl)-5-ethyl-2,2-dimethylheptane

C12H25Cl — CID 83138682

IUPAC3-(chloromethyl)-5-ethyl-2,2-dimethylheptane
SMILESCCC(CC)CC(CCl)C(C)(C)C
InChIInChI=1S/C12H25Cl/c1-6-10(7-2)8-11(9-13)12(3,4)5/h10-11H,6-9H2,1-5H3
InChIKeyYGAWKWNUTRVPFC-UHFFFAOYSA-N
MW204.78 g/mol
LogP4.71
Rot. Bonds5

About 3-(chloromethyl)-5-ethyl-2,2-dimethylheptane

3-(chloromethyl)-5-ethyl-2,2-dimethylheptane (PubChem CID 83138682) has the molecular formula C12H25Cl and a molecular weight of 204.78 g/mol. Its IUPAC name is 3-(chloromethyl)-5-ethyl-2,2-dimethylheptane.

Molecular Properties

Compound Name3-(chloromethyl)-5-ethyl-2,2-dimethylheptane
PubChem CID83138682
Molecular FormulaC12H25Cl
Molecular Weight204.78 g/mol
Exact Mass204.16
IUPAC Name3-(chloromethyl)-5-ethyl-2,2-dimethylheptane
SMILESCCC(CC)CC(CCl)C(C)(C)C
InChIInChI=1S/C12H25Cl/c1-6-10(7-2)8-11(9-13)12(3,4)5/h10-11H,6-9H2,1-5H3
InChIKeyYGAWKWNUTRVPFC-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

2-tert-butyl-4-ethylhexan-1-ol
CID 83138280
2-tert-butyl-4-ethyloctan-1-amine
CID 83139279
5-tert-butyl-7-ethyl-3-methylundecane
CID 178132881
3-ethylpentane;2,2,3-trimethylbutane
CID 159696459
bis(4-ethyl-2-methylhexane);2-methylbutane
CID 161441490
2-(chloromethyl)-N,N-dimethylbutan-1-amine
CID 55303593
5-ethyl-2-methylheptane-2,3-diol
CID 103449113
3-ethyl-5,6,6-trimethyldecane
CID 123403358
5-ethyl-2,2-dimethyl-N-propylheptan-3-amine
CID 82923495
CID 175352105
CID 175352105
3-(chloromethyl)-1-(trifluoromethylsulfanyl)pentane
CID 116627937
3-ethyl-2,2-dimethylheptane
CID 20686447

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-ethyl-2,2-dimethylheptane?
The IUPAC name of 3-(chloromethyl)-5-ethyl-2,2-dimethylheptane (CID 83138682) is 3-(chloromethyl)-5-ethyl-2,2-dimethylheptane.
What is the SMILES notation for 3-(chloromethyl)-5-ethyl-2,2-dimethylheptane?
The canonical SMILES for 3-(chloromethyl)-5-ethyl-2,2-dimethylheptane is CCC(CC)CC(CCl)C(C)(C)C.
What is the InChIKey of 3-(chloromethyl)-5-ethyl-2,2-dimethylheptane?
The InChIKey is YGAWKWNUTRVPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25Cl/c1-6-10(7-2)8-11(9-13)12(3,4)5/h10-11H,6-9H2,1-5H3.
What are the key properties of 3-(chloromethyl)-5-ethyl-2,2-dimethylheptane?
3-(chloromethyl)-5-ethyl-2,2-dimethylheptane 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 3-(chloromethyl)-5-ethyl-2,2-dimethylheptane is sourced from PubChem (CID 83138682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).