2-(chloromethyl)-3,5-dimethyl-6-methylideneoxan-4-ol

C9H15ClO2 — CID 21033067

IUPAC2-(chloromethyl)-3,5-dimethyl-6-methylideneoxan-4-ol
SMILESC=C1OC(CCl)C(C)C(O)C1C
InChIInChI=1S/C9H15ClO2/c1-5-7(3)12-8(4-10)6(2)9(5)11/h5-6,8-9,11H,3-4H2,1-2H3
InChIKeyLNKLQXKJOLEQPY-UHFFFAOYSA-N
MW190.67 g/mol
LogP1.77
Rot. Bonds1

About 2-(chloromethyl)-3,5-dimethyl-6-methylideneoxan-4-ol

2-(chloromethyl)-3,5-dimethyl-6-methylideneoxan-4-ol (PubChem CID 21033067) has the molecular formula C9H15ClO2 and a molecular weight of 190.67 g/mol. Its IUPAC name is 2-(chloromethyl)-3,5-dimethyl-6-methylideneoxan-4-ol.

Molecular Properties

Compound Name2-(chloromethyl)-3,5-dimethyl-6-methylideneoxan-4-ol
PubChem CID21033067
Molecular FormulaC9H15ClO2
Molecular Weight190.67 g/mol
Exact Mass190.08
IUPAC Name2-(chloromethyl)-3,5-dimethyl-6-methylideneoxan-4-ol
SMILESC=C1OC(CCl)C(C)C(O)C1C
InChIInChI=1S/C9H15ClO2/c1-5-7(3)12-8(4-10)6(2)9(5)11/h5-6,8-9,11H,3-4H2,1-2H3
InChIKeyLNKLQXKJOLEQPY-UHFFFAOYSA-N
XLogP1.77
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.67
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-(chloromethyl)-3,5-dimethyl-6-methylideneoxan-4-ol?
The IUPAC name of 2-(chloromethyl)-3,5-dimethyl-6-methylideneoxan-4-ol (CID 21033067) is 2-(chloromethyl)-3,5-dimethyl-6-methylideneoxan-4-ol.
What is the SMILES notation for 2-(chloromethyl)-3,5-dimethyl-6-methylideneoxan-4-ol?
The canonical SMILES for 2-(chloromethyl)-3,5-dimethyl-6-methylideneoxan-4-ol is C=C1OC(CCl)C(C)C(O)C1C.
What is the InChIKey of 2-(chloromethyl)-3,5-dimethyl-6-methylideneoxan-4-ol?
The InChIKey is LNKLQXKJOLEQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClO2/c1-5-7(3)12-8(4-10)6(2)9(5)11/h5-6,8-9,11H,3-4H2,1-2H3.
What are the key properties of 2-(chloromethyl)-3,5-dimethyl-6-methylideneoxan-4-ol?
2-(chloromethyl)-3,5-dimethyl-6-methylideneoxan-4-ol has a molecular weight of 190.67 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3,5-dimethyl-6-methylideneoxan-4-ol is sourced from PubChem (CID 21033067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).