1-chloro-3-ethyl-3,5-dimethylhexane

C10H21Cl — CID 123958572

IUPAC1-chloro-3-ethyl-3,5-dimethylhexane
SMILESCCC(C)(CCCl)CC(C)C
InChIInChI=1S/C10H21Cl/c1-5-10(4,6-7-11)8-9(2)3/h9H,5-8H2,1-4H3
InChIKeyJWVYIQRGRQJWNV-UHFFFAOYSA-N
MW176.73 g/mol
LogP4.08
Rot. Bonds5

About 1-chloro-3-ethyl-3,5-dimethylhexane

1-chloro-3-ethyl-3,5-dimethylhexane (PubChem CID 123958572) has the molecular formula C10H21Cl and a molecular weight of 176.73 g/mol. Its IUPAC name is 1-chloro-3-ethyl-3,5-dimethylhexane.

Molecular Properties

Compound Name1-chloro-3-ethyl-3,5-dimethylhexane
PubChem CID123958572
Molecular FormulaC10H21Cl
Molecular Weight176.73 g/mol
Exact Mass176.13
IUPAC Name1-chloro-3-ethyl-3,5-dimethylhexane
SMILESCCC(C)(CCCl)CC(C)C
InChIInChI=1S/C10H21Cl/c1-5-10(4,6-7-11)8-9(2)3/h9H,5-8H2,1-4H3
InChIKeyJWVYIQRGRQJWNV-UHFFFAOYSA-N
XLogP4.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.73
LogP ≤ 54.08
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

4-ethyl-2,4-dimethylundecane
CID 22481197
4-[(2-ethyl-2,4-dimethylpentoxy)methyl]-2,4-dimethylhexane
CID 88745272
4-(2-chloroethyl)-4-methylheptane
CID 174403008
1,9-dichloro-4,6-diethyl-4-methylnonane
CID 174996053
4-ethyl-2,4,6-trimethyl-6-propylundecane
CID 123302800
(3S)-5-ethyl-3,5-dimethyloctane
CID 143713459
2,4-dimethyl-4-propyloctane
CID 57491235
3-ethyl-3,5-dimethylhexan-2-amine
CID 146359872
1,5-dichloro-3-ethylpentan-3-amine;hydrochloride
CID 175971568
1-chloro-3-methylpentan-3-ol
CID 537896
3-ethyl-2,3,5-trimethylhexane
CID 53428900
ethene;(3S)-5-ethyl-3,5-dimethyloctane;propane
CID 143713458

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-ethyl-3,5-dimethylhexane?
The IUPAC name of 1-chloro-3-ethyl-3,5-dimethylhexane (CID 123958572) is 1-chloro-3-ethyl-3,5-dimethylhexane.
What is the SMILES notation for 1-chloro-3-ethyl-3,5-dimethylhexane?
The canonical SMILES for 1-chloro-3-ethyl-3,5-dimethylhexane is CCC(C)(CCCl)CC(C)C.
What is the InChIKey of 1-chloro-3-ethyl-3,5-dimethylhexane?
The InChIKey is JWVYIQRGRQJWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21Cl/c1-5-10(4,6-7-11)8-9(2)3/h9H,5-8H2,1-4H3.
What are the key properties of 1-chloro-3-ethyl-3,5-dimethylhexane?
1-chloro-3-ethyl-3,5-dimethylhexane has a molecular weight of 176.73 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-ethyl-3,5-dimethylhexane is sourced from PubChem (CID 123958572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).