3,3-bis(chloromethyl)-1-propan-2-yloxypentane

C10H20Cl2O — CID 79447328

IUPAC3,3-bis(chloromethyl)-1-propan-2-yloxypentane
SMILESCCC(CCl)(CCl)CCOC(C)C
InChIInChI=1S/C10H20Cl2O/c1-4-10(7-11,8-12)5-6-13-9(2)3/h9H,4-8H2,1-3H3
InChIKeyFHCPKFIMWKMNST-UHFFFAOYSA-N
MW227.17 g/mol
LogP3.68
Rot. Bonds7

About 3,3-bis(chloromethyl)-1-propan-2-yloxypentane

3,3-bis(chloromethyl)-1-propan-2-yloxypentane (PubChem CID 79447328) has the molecular formula C10H20Cl2O and a molecular weight of 227.17 g/mol. Its IUPAC name is 3,3-bis(chloromethyl)-1-propan-2-yloxypentane.

Molecular Properties

Compound Name3,3-bis(chloromethyl)-1-propan-2-yloxypentane
PubChem CID79447328
Molecular FormulaC10H20Cl2O
Molecular Weight227.17 g/mol
Exact Mass226.09
IUPAC Name3,3-bis(chloromethyl)-1-propan-2-yloxypentane
SMILESCCC(CCl)(CCl)CCOC(C)C
InChIInChI=1S/C10H20Cl2O/c1-4-10(7-11,8-12)5-6-13-9(2)3/h9H,4-8H2,1-3H3
InChIKeyFHCPKFIMWKMNST-UHFFFAOYSA-N
XLogP3.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.17
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3,3-bis(chloromethyl)-1-propan-2-yloxypentane?
The IUPAC name of 3,3-bis(chloromethyl)-1-propan-2-yloxypentane (CID 79447328) is 3,3-bis(chloromethyl)-1-propan-2-yloxypentane.
What is the SMILES notation for 3,3-bis(chloromethyl)-1-propan-2-yloxypentane?
The canonical SMILES for 3,3-bis(chloromethyl)-1-propan-2-yloxypentane is CCC(CCl)(CCl)CCOC(C)C.
What is the InChIKey of 3,3-bis(chloromethyl)-1-propan-2-yloxypentane?
The InChIKey is FHCPKFIMWKMNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20Cl2O/c1-4-10(7-11,8-12)5-6-13-9(2)3/h9H,4-8H2,1-3H3.
What are the key properties of 3,3-bis(chloromethyl)-1-propan-2-yloxypentane?
3,3-bis(chloromethyl)-1-propan-2-yloxypentane has a molecular weight of 227.17 g/mol, XLogP of 3.68, 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)-1-propan-2-yloxypentane is sourced from PubChem (CID 79447328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).