1-chloro-2,3,5-trimethylhexane

C9H19Cl — CID 130519679

IUPAC1-chloro-2,3,5-trimethylhexane
SMILESCC(C)CC(C)C(C)CCl
InChIInChI=1S/C9H19Cl/c1-7(2)5-8(3)9(4)6-10/h7-9H,5-6H2,1-4H3
InChIKeyMNTNTSXYHIRYEL-UHFFFAOYSA-N
MW162.70 g/mol
LogP3.54
Rot. Bonds4

About 1-chloro-2,3,5-trimethylhexane

1-chloro-2,3,5-trimethylhexane (PubChem CID 130519679) has the molecular formula C9H19Cl and a molecular weight of 162.70 g/mol. Its IUPAC name is 1-chloro-2,3,5-trimethylhexane.

Molecular Properties

Compound Name1-chloro-2,3,5-trimethylhexane
PubChem CID130519679
Molecular FormulaC9H19Cl
Molecular Weight162.70 g/mol
Exact Mass162.12
IUPAC Name1-chloro-2,3,5-trimethylhexane
SMILESCC(C)CC(C)C(C)CCl
InChIInChI=1S/C9H19Cl/c1-7(2)5-8(3)9(4)6-10/h7-9H,5-6H2,1-4H3
InChIKeyMNTNTSXYHIRYEL-UHFFFAOYSA-N
XLogP3.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.70
LogP ≤ 53.54
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

5,6,8-trimethylnonane-3-thiol
CID 166732806
alumane;2,4,5-trimethylheptane
CID 174508217
ethane;2,4,5-trimethylheptane
CID 142268679
2,3,5-trimethylhexane-1-thiol
CID 56980634
(2S)-1-chloro-4-methylpentan-2-ol
CID 641049
1,1,3-trichloro-2-methylpropane
CID 23268512
2,4,5,6,8,9,10,12-octamethyltridecane
CID 159934910
2,4-dimethylpentane
CID 157050020
2,4,5,8,10-pentamethylundecane
CID 123878114
3,4,6-trimethylheptan-1-ol
CID 139847668
1-chloro-2-methylpropane;methanol
CID 88619830
2,4,6-trimethyl-3-propan-2-ylheptane
CID 57491411

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2,3,5-trimethylhexane?
The IUPAC name of 1-chloro-2,3,5-trimethylhexane (CID 130519679) is 1-chloro-2,3,5-trimethylhexane.
What is the SMILES notation for 1-chloro-2,3,5-trimethylhexane?
The canonical SMILES for 1-chloro-2,3,5-trimethylhexane is CC(C)CC(C)C(C)CCl.
What is the InChIKey of 1-chloro-2,3,5-trimethylhexane?
The InChIKey is MNTNTSXYHIRYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19Cl/c1-7(2)5-8(3)9(4)6-10/h7-9H,5-6H2,1-4H3.
What are the key properties of 1-chloro-2,3,5-trimethylhexane?
1-chloro-2,3,5-trimethylhexane has a molecular weight of 162.70 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2,3,5-trimethylhexane is sourced from PubChem (CID 130519679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).