(1-chloro-5-methylhex-5-en-3-yl)benzene

C13H17Cl — CID 91565278

IUPAC(1-chloro-5-methylhex-5-en-3-yl)benzene
SMILESC=C(C)CC(CCCl)c1ccccc1
InChIInChI=1S/C13H17Cl/c1-11(2)10-13(8-9-14)12-6-4-3-5-7-12/h3-7,13H,1,8-10H2,2H3
InChIKeyWGUHCGGKCUSHEQ-UHFFFAOYSA-N
MW208.73 g/mol
LogP4.37
Rot. Bonds5

About (1-chloro-5-methylhex-5-en-3-yl)benzene

(1-chloro-5-methylhex-5-en-3-yl)benzene (PubChem CID 91565278) has the molecular formula C13H17Cl and a molecular weight of 208.73 g/mol. Its IUPAC name is (1-chloro-5-methylhex-5-en-3-yl)benzene.

Molecular Properties

Compound Name(1-chloro-5-methylhex-5-en-3-yl)benzene
PubChem CID91565278
Molecular FormulaC13H17Cl
Molecular Weight208.73 g/mol
Exact Mass208.10
IUPAC Name(1-chloro-5-methylhex-5-en-3-yl)benzene
SMILESC=C(C)CC(CCCl)c1ccccc1
InChIInChI=1S/C13H17Cl/c1-11(2)10-13(8-9-14)12-6-4-3-5-7-12/h3-7,13H,1,8-10H2,2H3
InChIKeyWGUHCGGKCUSHEQ-UHFFFAOYSA-N
XLogP4.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.73
LogP ≤ 54.37
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 (1-chloro-5-methylhex-5-en-3-yl)benzene?
The IUPAC name of (1-chloro-5-methylhex-5-en-3-yl)benzene (CID 91565278) is (1-chloro-5-methylhex-5-en-3-yl)benzene.
What is the SMILES notation for (1-chloro-5-methylhex-5-en-3-yl)benzene?
The canonical SMILES for (1-chloro-5-methylhex-5-en-3-yl)benzene is C=C(C)CC(CCCl)c1ccccc1.
What is the InChIKey of (1-chloro-5-methylhex-5-en-3-yl)benzene?
The InChIKey is WGUHCGGKCUSHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl/c1-11(2)10-13(8-9-14)12-6-4-3-5-7-12/h3-7,13H,1,8-10H2,2H3.
What are the key properties of (1-chloro-5-methylhex-5-en-3-yl)benzene?
(1-chloro-5-methylhex-5-en-3-yl)benzene has a molecular weight of 208.73 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-5-methylhex-5-en-3-yl)benzene is sourced from PubChem (CID 91565278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).