1-chloro-3,3-dimethylhexane

C8H17Cl — CID 21413621

IUPAC1-chloro-3,3-dimethylhexane
SMILESCCCC(C)(C)CCCl
InChIInChI=1S/C8H17Cl/c1-4-5-8(2,3)6-7-9/h4-7H2,1-3H3
InChIKeyOTFZUDVFXMHAJV-UHFFFAOYSA-N
MW148.68 g/mol
LogP3.44
Rot. Bonds4

About 1-chloro-3,3-dimethylhexane

1-chloro-3,3-dimethylhexane (PubChem CID 21413621) has the molecular formula C8H17Cl and a molecular weight of 148.68 g/mol. Its IUPAC name is 1-chloro-3,3-dimethylhexane.

Molecular Properties

Compound Name1-chloro-3,3-dimethylhexane
PubChem CID21413621
Molecular FormulaC8H17Cl
Molecular Weight148.68 g/mol
Exact Mass148.10
IUPAC Name1-chloro-3,3-dimethylhexane
SMILESCCCC(C)(C)CCCl
InChIInChI=1S/C8H17Cl/c1-4-5-8(2,3)6-7-9/h4-7H2,1-3H3
InChIKeyOTFZUDVFXMHAJV-UHFFFAOYSA-N
XLogP3.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.68
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3,3-dimethylhexane?
The IUPAC name of 1-chloro-3,3-dimethylhexane (CID 21413621) is 1-chloro-3,3-dimethylhexane.
What is the SMILES notation for 1-chloro-3,3-dimethylhexane?
The canonical SMILES for 1-chloro-3,3-dimethylhexane is CCCC(C)(C)CCCl.
What is the InChIKey of 1-chloro-3,3-dimethylhexane?
The InChIKey is OTFZUDVFXMHAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17Cl/c1-4-5-8(2,3)6-7-9/h4-7H2,1-3H3.
What are the key properties of 1-chloro-3,3-dimethylhexane?
1-chloro-3,3-dimethylhexane has a molecular weight of 148.68 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3,3-dimethylhexane is sourced from PubChem (CID 21413621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).