3-(chloromethyl)-2,4-dimethylpenta-1,3-diene

C8H13Cl — CID 10866465

IUPAC3-(chloromethyl)-2,4-dimethylpenta-1,3-diene
SMILESC=C(C)C(CCl)=C(C)C
InChIInChI=1S/C8H13Cl/c1-6(2)8(5-9)7(3)4/h1,5H2,2-4H3
InChIKeyVAJAZPDAQSZTDR-UHFFFAOYSA-N
MW144.64 g/mol
LogP3.14
Rot. Bonds2

About 3-(chloromethyl)-2,4-dimethylpenta-1,3-diene

3-(chloromethyl)-2,4-dimethylpenta-1,3-diene (PubChem CID 10866465) has the molecular formula C8H13Cl and a molecular weight of 144.64 g/mol. Its IUPAC name is 3-(chloromethyl)-2,4-dimethylpenta-1,3-diene.

Molecular Properties

Compound Name3-(chloromethyl)-2,4-dimethylpenta-1,3-diene
PubChem CID10866465
Molecular FormulaC8H13Cl
Molecular Weight144.64 g/mol
Exact Mass144.07
IUPAC Name3-(chloromethyl)-2,4-dimethylpenta-1,3-diene
SMILESC=C(C)C(CCl)=C(C)C
InChIInChI=1S/C8H13Cl/c1-6(2)8(5-9)7(3)4/h1,5H2,2-4H3
InChIKeyVAJAZPDAQSZTDR-UHFFFAOYSA-N
XLogP3.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.64
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-2,4-dimethylpenta-1,3-diene?
The IUPAC name of 3-(chloromethyl)-2,4-dimethylpenta-1,3-diene (CID 10866465) is 3-(chloromethyl)-2,4-dimethylpenta-1,3-diene.
What is the SMILES notation for 3-(chloromethyl)-2,4-dimethylpenta-1,3-diene?
The canonical SMILES for 3-(chloromethyl)-2,4-dimethylpenta-1,3-diene is C=C(C)C(CCl)=C(C)C.
What is the InChIKey of 3-(chloromethyl)-2,4-dimethylpenta-1,3-diene?
The InChIKey is VAJAZPDAQSZTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13Cl/c1-6(2)8(5-9)7(3)4/h1,5H2,2-4H3.
What are the key properties of 3-(chloromethyl)-2,4-dimethylpenta-1,3-diene?
3-(chloromethyl)-2,4-dimethylpenta-1,3-diene has a molecular weight of 144.64 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-2,4-dimethylpenta-1,3-diene is sourced from PubChem (CID 10866465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).