4-chloro-5,5-dimethyl-1-(2-methylpropoxy)hexane

C12H25ClO — CID 106455986

IUPAC4-chloro-5,5-dimethyl-1-(2-methylpropoxy)hexane
SMILESCC(C)COCCCC(Cl)C(C)(C)C
InChIInChI=1S/C12H25ClO/c1-10(2)9-14-8-6-7-11(13)12(3,4)5/h10-11H,6-9H2,1-5H3
InChIKeyMNURKPOTPSFOLA-UHFFFAOYSA-N
MW220.78 g/mol
LogP4.09
Rot. Bonds6

About 4-chloro-5,5-dimethyl-1-(2-methylpropoxy)hexane

4-chloro-5,5-dimethyl-1-(2-methylpropoxy)hexane (PubChem CID 106455986) has the molecular formula C12H25ClO and a molecular weight of 220.78 g/mol. Its IUPAC name is 4-chloro-5,5-dimethyl-1-(2-methylpropoxy)hexane.

Molecular Properties

Compound Name4-chloro-5,5-dimethyl-1-(2-methylpropoxy)hexane
PubChem CID106455986
Molecular FormulaC12H25ClO
Molecular Weight220.78 g/mol
Exact Mass220.16
IUPAC Name4-chloro-5,5-dimethyl-1-(2-methylpropoxy)hexane
SMILESCC(C)COCCCC(Cl)C(C)(C)C
InChIInChI=1S/C12H25ClO/c1-10(2)9-14-8-6-7-11(13)12(3,4)5/h10-11H,6-9H2,1-5H3
InChIKeyMNURKPOTPSFOLA-UHFFFAOYSA-N
XLogP4.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.78
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethyl-1-(2-methylpropoxy)pentane;4-methyl-1-(2-methylpropoxy)pentane
CID 159973064
5-chloro-1-ethoxy-6,6-dimethylheptane
CID 64508450
2-methyl-1-[3-(2-methylpropoxy)propoxy]propane
CID 22020669
2-methyl-6-(2-methylpropoxy)hexan-3-amine
CID 106454407
1-[(2-methylpropan-2-yl)oxy]-4-(2-methylpropoxy)butane
CID 139316790
7-methyl-1-(2-methylpropoxy)octane
CID 23222552
3-methyl-1-[3-(2-methylpropoxy)propoxy]butane
CID 171414218
6-methyl-1-(2-methylpropoxy)heptane
CID 58371735
2,4-dimethylpentane;methane;4-methyl-1-(2-methylpropoxy)pentane;2-methylpropane
CID 158163222
10,10-dimethyl-1-(2-methylpropoxy)undecane
CID 151746454
1-[(2-methylpropan-2-yl)oxy]-8-(2-methylpropoxy)octane
CID 173256840
1-(2,3-dimethylbutoxy)-4-methylpentane
CID 157134146

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5,5-dimethyl-1-(2-methylpropoxy)hexane?
The IUPAC name of 4-chloro-5,5-dimethyl-1-(2-methylpropoxy)hexane (CID 106455986) is 4-chloro-5,5-dimethyl-1-(2-methylpropoxy)hexane.
What is the SMILES notation for 4-chloro-5,5-dimethyl-1-(2-methylpropoxy)hexane?
The canonical SMILES for 4-chloro-5,5-dimethyl-1-(2-methylpropoxy)hexane is CC(C)COCCCC(Cl)C(C)(C)C.
What is the InChIKey of 4-chloro-5,5-dimethyl-1-(2-methylpropoxy)hexane?
The InChIKey is MNURKPOTPSFOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25ClO/c1-10(2)9-14-8-6-7-11(13)12(3,4)5/h10-11H,6-9H2,1-5H3.
What are the key properties of 4-chloro-5,5-dimethyl-1-(2-methylpropoxy)hexane?
4-chloro-5,5-dimethyl-1-(2-methylpropoxy)hexane has a molecular weight of 220.78 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5,5-dimethyl-1-(2-methylpropoxy)hexane is sourced from PubChem (CID 106455986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).