4-chloro-4-ethyl-3,3,5-trimethylheptane

C12H25Cl — CID 88777678

IUPAC4-chloro-4-ethyl-3,3,5-trimethylheptane
SMILESCCC(C)C(Cl)(CC)C(C)(C)CC
InChIInChI=1S/C12H25Cl/c1-7-10(4)12(13,9-3)11(5,6)8-2/h10H,7-9H2,1-6H3
InChIKeyFRAKNAGPBNDKKB-UHFFFAOYSA-N
MW204.78 g/mol
LogP4.86
Rot. Bonds5

About 4-chloro-4-ethyl-3,3,5-trimethylheptane

4-chloro-4-ethyl-3,3,5-trimethylheptane (PubChem CID 88777678) has the molecular formula C12H25Cl and a molecular weight of 204.78 g/mol. Its IUPAC name is 4-chloro-4-ethyl-3,3,5-trimethylheptane.

Molecular Properties

Compound Name4-chloro-4-ethyl-3,3,5-trimethylheptane
PubChem CID88777678
Molecular FormulaC12H25Cl
Molecular Weight204.78 g/mol
Exact Mass204.16
IUPAC Name4-chloro-4-ethyl-3,3,5-trimethylheptane
SMILESCCC(C)C(Cl)(CC)C(C)(C)CC
InChIInChI=1S/C12H25Cl/c1-7-10(4)12(13,9-3)11(5,6)8-2/h10H,7-9H2,1-6H3
InChIKeyFRAKNAGPBNDKKB-UHFFFAOYSA-N
XLogP4.86
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 ≤ 54.86
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

3,3,4,5-tetramethylheptan-4-ol
CID 22899418
2,3-dimethylpentane-1,2-diamine
CID 130336484
3-fluoro-3,4-dimethylhexane
CID 153400772
3-ethyl-3,4-dimethylhexan-1-ol
CID 139931255
3,4-diethyl-4,5-dimethylheptane
CID 57491367
ethane;2-methylpropane;2,2,3,3-tetramethylpentane
CID 145053606
3,3,4,5,5-pentamethyl-4-propan-2-ylheptane
CID 91186540
2,3-dimethylpentane-2-thiol
CID 90985123
(3S)-2,2-difluoro-3-methylpentane
CID 129370790
2-ethyl-2,3-dimethylpentane-1-thiol
CID 123266767
3-ethyl-3-iodo-4-methylhexane
CID 87966259
(2S)-2-amino-2-hydroxy-3-methylpentanoic acid
CID 143658078

Frequently Asked Questions

What is the IUPAC name of 4-chloro-4-ethyl-3,3,5-trimethylheptane?
The IUPAC name of 4-chloro-4-ethyl-3,3,5-trimethylheptane (CID 88777678) is 4-chloro-4-ethyl-3,3,5-trimethylheptane.
What is the SMILES notation for 4-chloro-4-ethyl-3,3,5-trimethylheptane?
The canonical SMILES for 4-chloro-4-ethyl-3,3,5-trimethylheptane is CCC(C)C(Cl)(CC)C(C)(C)CC.
What is the InChIKey of 4-chloro-4-ethyl-3,3,5-trimethylheptane?
The InChIKey is FRAKNAGPBNDKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25Cl/c1-7-10(4)12(13,9-3)11(5,6)8-2/h10H,7-9H2,1-6H3.
What are the key properties of 4-chloro-4-ethyl-3,3,5-trimethylheptane?
4-chloro-4-ethyl-3,3,5-trimethylheptane has a molecular weight of 204.78 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-4-ethyl-3,3,5-trimethylheptane is sourced from PubChem (CID 88777678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).