1-chloro-2,5,6-trimethyloctane

C11H23Cl — CID 135229642

IUPAC1-chloro-2,5,6-trimethyloctane
SMILESCCC(C)C(C)CCC(C)CCl
InChIInChI=1S/C11H23Cl/c1-5-10(3)11(4)7-6-9(2)8-12/h9-11H,5-8H2,1-4H3
InChIKeyGPKNTYYUVFRVQL-UHFFFAOYSA-N
MW190.76 g/mol
LogP4.32
Rot. Bonds6

About 1-chloro-2,5,6-trimethyloctane

1-chloro-2,5,6-trimethyloctane (PubChem CID 135229642) has the molecular formula C11H23Cl and a molecular weight of 190.76 g/mol. Its IUPAC name is 1-chloro-2,5,6-trimethyloctane.

Molecular Properties

Compound Name1-chloro-2,5,6-trimethyloctane
PubChem CID135229642
Molecular FormulaC11H23Cl
Molecular Weight190.76 g/mol
Exact Mass190.15
IUPAC Name1-chloro-2,5,6-trimethyloctane
SMILESCCC(C)C(C)CCC(C)CCl
InChIInChI=1S/C11H23Cl/c1-5-10(3)11(4)7-6-9(2)8-12/h9-11H,5-8H2,1-4H3
InChIKeyGPKNTYYUVFRVQL-UHFFFAOYSA-N
XLogP4.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.76
LogP ≤ 54.32
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

ethane;3,6,7,10-tetramethyldodecane
CID 143901344
3,4,7-trimethyldodecane
CID 123406738
(3R)-3,4-dimethylheptane
CID 59819300
3,5-dimethylheptane;3,4-dimethylhexane;3,6-dimethyloctane
CID 161182355
2-methoxy-3,6-dimethyloctane
CID 91203473
(3R,4R)-3,4-dimethylhexane;methane
CID 159261482
magnesium;1-chloro-2-methylhexane;hydride
CID 173396066
3,4,11-trimethyltridecane
CID 123211760
CID 91437014
CID 91437014
4-chloro-3-methylheptane
CID 54215050
4-[2-(2-butoxyethoxy)ethoxy]-1-chloro-2-methylbutane
CID 104568686
(4S)-3,4-dimethylhexane;methyliodanuidylmethane
CID 168990410

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2,5,6-trimethyloctane?
The IUPAC name of 1-chloro-2,5,6-trimethyloctane (CID 135229642) is 1-chloro-2,5,6-trimethyloctane.
What is the SMILES notation for 1-chloro-2,5,6-trimethyloctane?
The canonical SMILES for 1-chloro-2,5,6-trimethyloctane is CCC(C)C(C)CCC(C)CCl.
What is the InChIKey of 1-chloro-2,5,6-trimethyloctane?
The InChIKey is GPKNTYYUVFRVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23Cl/c1-5-10(3)11(4)7-6-9(2)8-12/h9-11H,5-8H2,1-4H3.
What are the key properties of 1-chloro-2,5,6-trimethyloctane?
1-chloro-2,5,6-trimethyloctane has a molecular weight of 190.76 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2,5,6-trimethyloctane is sourced from PubChem (CID 135229642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).