3,3-bis(chloromethyl)-5-methyl-1-[(2-methylpropan-2-yl)oxy]hexane

C13H26Cl2O — CID 112592527

IUPAC3,3-bis(chloromethyl)-5-methyl-1-[(2-methylpropan-2-yl)oxy]hexane
SMILESCC(C)CC(CCl)(CCl)CCOC(C)(C)C
InChIInChI=1S/C13H26Cl2O/c1-11(2)8-13(9-14,10-15)6-7-16-12(3,4)5/h11H,6-10H2,1-5H3
InChIKeyJMPOZRVIQWICHR-UHFFFAOYSA-N
MW269.26 g/mol
LogP4.70
Rot. Bonds7

About 3,3-bis(chloromethyl)-5-methyl-1-[(2-methylpropan-2-yl)oxy]hexane

3,3-bis(chloromethyl)-5-methyl-1-[(2-methylpropan-2-yl)oxy]hexane (PubChem CID 112592527) has the molecular formula C13H26Cl2O and a molecular weight of 269.26 g/mol. Its IUPAC name is 3,3-bis(chloromethyl)-5-methyl-1-[(2-methylpropan-2-yl)oxy]hexane.

Molecular Properties

Compound Name3,3-bis(chloromethyl)-5-methyl-1-[(2-methylpropan-2-yl)oxy]hexane
PubChem CID112592527
Molecular FormulaC13H26Cl2O
Molecular Weight269.26 g/mol
Exact Mass268.14
IUPAC Name3,3-bis(chloromethyl)-5-methyl-1-[(2-methylpropan-2-yl)oxy]hexane
SMILESCC(C)CC(CCl)(CCl)CCOC(C)(C)C
InChIInChI=1S/C13H26Cl2O/c1-11(2)8-13(9-14,10-15)6-7-16-12(3,4)5/h11H,6-10H2,1-5H3
InChIKeyJMPOZRVIQWICHR-UHFFFAOYSA-N
XLogP4.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,4-dimethyl-2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypentane
CID 123352444
3-(chloromethyl)-3-ethyl-1-[(2-methylpropan-2-yl)oxy]heptane
CID 112592393
4,4-bis(chloromethyl)-2-methyloctane
CID 79448135
3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butane
CID 546092
1-chloro-2,2-bis(methoxymethyl)-4-methylpentane
CID 19985334
3,3-diethyl-6,6-dimethyl-1-[(2-methylpropan-2-yl)oxy]heptane
CID 89254911
2,2-diethyl-4-[(2-methylpropan-2-yl)oxy]butan-1-amine
CID 112591457
3,3-bis(chloromethyl)-1-propan-2-yloxypentane
CID 79447328
2-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-propan-2-ylpropane-1,3-diol
CID 112592507
bis(2,6-dimethyl-4,4-bis(2-methylpropyl)heptane);methane
CID 159457084
3-methoxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]pentane
CID 123257231
2-ethyl-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]-N-propan-2-ylhexan-1-amine
CID 112591502

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(chloromethyl)-5-methyl-1-[(2-methylpropan-2-yl)oxy]hexane?
The IUPAC name of 3,3-bis(chloromethyl)-5-methyl-1-[(2-methylpropan-2-yl)oxy]hexane (CID 112592527) is 3,3-bis(chloromethyl)-5-methyl-1-[(2-methylpropan-2-yl)oxy]hexane.
What is the SMILES notation for 3,3-bis(chloromethyl)-5-methyl-1-[(2-methylpropan-2-yl)oxy]hexane?
The canonical SMILES for 3,3-bis(chloromethyl)-5-methyl-1-[(2-methylpropan-2-yl)oxy]hexane is CC(C)CC(CCl)(CCl)CCOC(C)(C)C.
What is the InChIKey of 3,3-bis(chloromethyl)-5-methyl-1-[(2-methylpropan-2-yl)oxy]hexane?
The InChIKey is JMPOZRVIQWICHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26Cl2O/c1-11(2)8-13(9-14,10-15)6-7-16-12(3,4)5/h11H,6-10H2,1-5H3.
What are the key properties of 3,3-bis(chloromethyl)-5-methyl-1-[(2-methylpropan-2-yl)oxy]hexane?
3,3-bis(chloromethyl)-5-methyl-1-[(2-methylpropan-2-yl)oxy]hexane has a molecular weight of 269.26 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(chloromethyl)-5-methyl-1-[(2-methylpropan-2-yl)oxy]hexane is sourced from PubChem (CID 112592527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).