1-(5-chloropent-1-ynyl)-3-(2-methylpropyl)benzene

C15H19Cl — CID 116545137

IUPAC1-(5-chloropent-1-ynyl)-3-(2-methylpropyl)benzene
SMILESCC(C)Cc1cccc(C#CCCCCl)c1
InChIInChI=1S/C15H19Cl/c1-13(2)11-15-9-6-8-14(12-15)7-4-3-5-10-16/h6,8-9,12-13H,3,5,10-11H2,1-2H3
InChIKeyFKVYYKBZMKEHCY-UHFFFAOYSA-N
MW234.77 g/mol
LogP4.26
Rot. Bonds4

About 1-(5-chloropent-1-ynyl)-3-(2-methylpropyl)benzene

1-(5-chloropent-1-ynyl)-3-(2-methylpropyl)benzene (PubChem CID 116545137) has the molecular formula C15H19Cl and a molecular weight of 234.77 g/mol. Its IUPAC name is 1-(5-chloropent-1-ynyl)-3-(2-methylpropyl)benzene.

Molecular Properties

Compound Name1-(5-chloropent-1-ynyl)-3-(2-methylpropyl)benzene
PubChem CID116545137
Molecular FormulaC15H19Cl
Molecular Weight234.77 g/mol
Exact Mass234.12
IUPAC Name1-(5-chloropent-1-ynyl)-3-(2-methylpropyl)benzene
SMILESCC(C)Cc1cccc(C#CCCCCl)c1
InChIInChI=1S/C15H19Cl/c1-13(2)11-15-9-6-8-14(12-15)7-4-3-5-10-16/h6,8-9,12-13H,3,5,10-11H2,1-2H3
InChIKeyFKVYYKBZMKEHCY-UHFFFAOYSA-N
XLogP4.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.77
LogP ≤ 54.26
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'}

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Related Compounds

3-(2-methylpropyl)benzonitrile
CID 19024755
3-[(3-tridec-1-ynylphenyl)methyl]pentanedioic acid
CID 70447170
1,2-dichloro-4-(5-chloropent-1-ynyl)benzene
CID 112554296
1-butyl-3-pent-1-ynylbenzene
CID 145057791
ethyl 3-[3-(2-methylpropyl)phenyl]prop-2-ynoate
CID 116545608
(3-pent-1-ynylphenyl)methanol
CID 11159609
1-(4-chlorobut-1-ynyl)-3-[2-(3-methylbutoxy)ethoxy]benzene
CID 61484352
1-(4-chlorobut-1-ynyl)-3-(2-methylbutoxy)benzene
CID 63418689
4-[3-[[methyl(propan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol
CID 54969690
1-(3-chloroprop-1-ynyl)-3-(2-methylpropoxy)benzene
CID 60799909
3-(4-chlorobut-1-ynyl)-N,N-dimethylaniline
CID 170467787
1-(4-chlorobut-1-ynyl)-3-(2-methylpentoxy)benzene
CID 63418646

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloropent-1-ynyl)-3-(2-methylpropyl)benzene?
The IUPAC name of 1-(5-chloropent-1-ynyl)-3-(2-methylpropyl)benzene (CID 116545137) is 1-(5-chloropent-1-ynyl)-3-(2-methylpropyl)benzene.
What is the SMILES notation for 1-(5-chloropent-1-ynyl)-3-(2-methylpropyl)benzene?
The canonical SMILES for 1-(5-chloropent-1-ynyl)-3-(2-methylpropyl)benzene is CC(C)Cc1cccc(C#CCCCCl)c1.
What is the InChIKey of 1-(5-chloropent-1-ynyl)-3-(2-methylpropyl)benzene?
The InChIKey is FKVYYKBZMKEHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl/c1-13(2)11-15-9-6-8-14(12-15)7-4-3-5-10-16/h6,8-9,12-13H,3,5,10-11H2,1-2H3.
What are the key properties of 1-(5-chloropent-1-ynyl)-3-(2-methylpropyl)benzene?
1-(5-chloropent-1-ynyl)-3-(2-methylpropyl)benzene has a molecular weight of 234.77 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloropent-1-ynyl)-3-(2-methylpropyl)benzene is sourced from PubChem (CID 116545137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).