2-(chloromethyl)-6-methylhepta-1,5-diene

C9H15Cl — CID 19748551

IUPAC2-(chloromethyl)-6-methylhepta-1,5-diene
SMILESC=C(CCl)CCC=C(C)C
InChIInChI=1S/C9H15Cl/c1-8(2)5-4-6-9(3)7-10/h5H,3-4,6-7H2,1-2H3
InChIKeyUJMBSZNHAIWQBF-UHFFFAOYSA-N
MW158.67 g/mol
LogP3.53
Rot. Bonds4

About 2-(chloromethyl)-6-methylhepta-1,5-diene

2-(chloromethyl)-6-methylhepta-1,5-diene (PubChem CID 19748551) has the molecular formula C9H15Cl and a molecular weight of 158.67 g/mol. Its IUPAC name is 2-(chloromethyl)-6-methylhepta-1,5-diene.

Molecular Properties

Compound Name2-(chloromethyl)-6-methylhepta-1,5-diene
PubChem CID19748551
Molecular FormulaC9H15Cl
Molecular Weight158.67 g/mol
Exact Mass158.09
IUPAC Name2-(chloromethyl)-6-methylhepta-1,5-diene
SMILESC=C(CCl)CCC=C(C)C
InChIInChI=1S/C9H15Cl/c1-8(2)5-4-6-9(3)7-10/h5H,3-4,6-7H2,1-2H3
InChIKeyUJMBSZNHAIWQBF-UHFFFAOYSA-N
XLogP3.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.67
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-6-methylhepta-1,5-diene?
The IUPAC name of 2-(chloromethyl)-6-methylhepta-1,5-diene (CID 19748551) is 2-(chloromethyl)-6-methylhepta-1,5-diene.
What is the SMILES notation for 2-(chloromethyl)-6-methylhepta-1,5-diene?
The canonical SMILES for 2-(chloromethyl)-6-methylhepta-1,5-diene is C=C(CCl)CCC=C(C)C.
What is the InChIKey of 2-(chloromethyl)-6-methylhepta-1,5-diene?
The InChIKey is UJMBSZNHAIWQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15Cl/c1-8(2)5-4-6-9(3)7-10/h5H,3-4,6-7H2,1-2H3.
What are the key properties of 2-(chloromethyl)-6-methylhepta-1,5-diene?
2-(chloromethyl)-6-methylhepta-1,5-diene has a molecular weight of 158.67 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-6-methylhepta-1,5-diene is sourced from PubChem (CID 19748551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).