1-butyl-3,5-bis(3-chloropropyl)-2-hex-1-ynylbenzene

C22H32Cl2 — CID 10595110

IUPAC1-butyl-3,5-bis(3-chloropropyl)-2-hex-1-ynylbenzene
SMILESCCCCC#Cc1c(CCCC)cc(CCCCl)cc1CCCCl
InChIInChI=1S/C22H32Cl2/c1-3-5-7-8-14-22-20(12-6-4-2)17-19(11-9-15-23)18-21(22)13-10-16-24/h17-18H,3-7,9-13,15-16H2,1-2H3
InChIKeyGXIOEBUQGZVKSH-UHFFFAOYSA-N
MW367.40 g/mol
LogP6.91
Rot. Bonds11

About 1-butyl-3,5-bis(3-chloropropyl)-2-hex-1-ynylbenzene

1-butyl-3,5-bis(3-chloropropyl)-2-hex-1-ynylbenzene (PubChem CID 10595110) has the molecular formula C22H32Cl2 and a molecular weight of 367.40 g/mol. Its IUPAC name is 1-butyl-3,5-bis(3-chloropropyl)-2-hex-1-ynylbenzene.

Molecular Properties

Compound Name1-butyl-3,5-bis(3-chloropropyl)-2-hex-1-ynylbenzene
PubChem CID10595110
Molecular FormulaC22H32Cl2
Molecular Weight367.40 g/mol
Exact Mass366.19
IUPAC Name1-butyl-3,5-bis(3-chloropropyl)-2-hex-1-ynylbenzene
SMILESCCCCC#Cc1c(CCCC)cc(CCCCl)cc1CCCCl
InChIInChI=1S/C22H32Cl2/c1-3-5-7-8-14-22-20(12-6-4-2)17-19(11-9-15-23)18-21(22)13-10-16-24/h17-18H,3-7,9-13,15-16H2,1-2H3
InChIKeyGXIOEBUQGZVKSH-UHFFFAOYSA-N
XLogP6.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.40
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-butyl-3,5-bis(3-chloropropyl)-2-hex-1-ynylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butyl-3-hexyl-2-hex-1-ynyl-5-methylbenzene
CID 11109766
1-butyl-5-(diphenylphosphorylmethyl)-2-hex-1-ynyl-3-phenylbenzene
CID 11027548
1,2,5-tributyl-3-[2-(2,3,5-tributylphenyl)ethyl]benzene
CID 101311557
5-(2,4,6-triethylphenyl)pent-4-yn-1-ol
CID 113374407
1-butyl-3-(cyclohexen-1-yl)-2-hex-1-ynyl-5-methylbenzene
CID 15326869
2,4,6-tributylphenol;zirconium(2+);dichloride
CID 174692892
(2,4,6-tributylphenyl)methanol
CID 21099541
5-butyl-1,2,3-tridodecylbenzene
CID 91450595
1-chloropentadeca-5,10-diyne
CID 560942
1-butyl-5-(diphenylphosphorylmethyl)-2-hex-1-ynyl-3-(4-methoxyphenyl)benzene
CID 10907591
2-butyl-1-hex-1-ynyl-4-methoxybenzene
CID 10752845
2,4-dibutyl-1-chlorobenzene
CID 18417644

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3,5-bis(3-chloropropyl)-2-hex-1-ynylbenzene?
The IUPAC name of 1-butyl-3,5-bis(3-chloropropyl)-2-hex-1-ynylbenzene (CID 10595110) is 1-butyl-3,5-bis(3-chloropropyl)-2-hex-1-ynylbenzene.
What is the SMILES notation for 1-butyl-3,5-bis(3-chloropropyl)-2-hex-1-ynylbenzene?
The canonical SMILES for 1-butyl-3,5-bis(3-chloropropyl)-2-hex-1-ynylbenzene is CCCCC#Cc1c(CCCC)cc(CCCCl)cc1CCCCl.
What is the InChIKey of 1-butyl-3,5-bis(3-chloropropyl)-2-hex-1-ynylbenzene?
The InChIKey is GXIOEBUQGZVKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32Cl2/c1-3-5-7-8-14-22-20(12-6-4-2)17-19(11-9-15-23)18-21(22)13-10-16-24/h17-18H,3-7,9-13,15-16H2,1-2H3.
What are the key properties of 1-butyl-3,5-bis(3-chloropropyl)-2-hex-1-ynylbenzene?
1-butyl-3,5-bis(3-chloropropyl)-2-hex-1-ynylbenzene has a molecular weight of 367.40 g/mol, XLogP of 6.91, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3,5-bis(3-chloropropyl)-2-hex-1-ynylbenzene is sourced from PubChem (CID 10595110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).