2-hexyl-1,5-dimethylcyclopenta-1,3-diene chloride

C13H21Cl — CID 90487594

IUPAC2-hexyl-1,5-dimethylcyclopenta-1,3-diene chloride
SMILESCCCCCCC1=C(C)[C+](C)C=C1.[Cl-]
InChIInChI=1S/C13H21.ClH/c1-4-5-6-7-8-13-10-9-11(2)12(13)3;/h9-10H,4-8H2,1-3H3;1H/q+1;/p-1
InChIKeyPHXIDFVWJMBKTP-UHFFFAOYSA-M
MW212.76 g/mol
LogP1.44
Rot. Bonds5

About 2-hexyl-1,5-dimethylcyclopenta-1,3-diene chloride

2-hexyl-1,5-dimethylcyclopenta-1,3-diene chloride (PubChem CID 90487594) has the molecular formula C13H21Cl and a molecular weight of 212.76 g/mol. Its IUPAC name is 2-hexyl-1,5-dimethylcyclopenta-1,3-diene chloride.

Molecular Properties

Compound Name2-hexyl-1,5-dimethylcyclopenta-1,3-diene chloride
PubChem CID90487594
Molecular FormulaC13H21Cl
Molecular Weight212.76 g/mol
Exact Mass212.13
IUPAC Name2-hexyl-1,5-dimethylcyclopenta-1,3-diene chloride
SMILESCCCCCCC1=C(C)[C+](C)C=C1.[Cl-]
InChIInChI=1S/C13H21.ClH/c1-4-5-6-7-8-13-10-9-11(2)12(13)3;/h9-10H,4-8H2,1-3H3;1H/q+1;/p-1
InChIKeyPHXIDFVWJMBKTP-UHFFFAOYSA-M
XLogP1.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.76
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1,5-dimethyl-2-octylcyclopenta-1,3-diene
CID 90487428
5-methyl-2-nonylcyclopenta-1,3-diene
CID 101132027
5-methyl-2-tetradecylcyclopenta-1,3-diene
CID 90487597
3-hexyl-1,2-dimethyl-1H-silole
CID 173240913
undecane chloride
CID 19736895
1,2-di(heptadecyl)-5-methylidenecyclopenta-1,3-diene
CID 173118712
2,3-di(icosyl)bicyclo[2.2.0]hexa-1(4),2,5-triene
CID 175202039
2-ethyl-1-hexyl-4-methylbenzene
CID 155704456
1-hexyl-4-methylcycloocta-1,3,5,7-tetraene
CID 123846771
2-dodecyl-5-ethylthiophene
CID 528251
1-ethyl-3,5-di(tetradecyl)benzene
CID 91801932
1-ethyl-4-octacosylbenzene
CID 175218304

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-1,5-dimethylcyclopenta-1,3-diene chloride?
The IUPAC name of 2-hexyl-1,5-dimethylcyclopenta-1,3-diene chloride (CID 90487594) is 2-hexyl-1,5-dimethylcyclopenta-1,3-diene chloride.
What is the SMILES notation for 2-hexyl-1,5-dimethylcyclopenta-1,3-diene chloride?
The canonical SMILES for 2-hexyl-1,5-dimethylcyclopenta-1,3-diene chloride is CCCCCCC1=C(C)[C+](C)C=C1.[Cl-].
What is the InChIKey of 2-hexyl-1,5-dimethylcyclopenta-1,3-diene chloride?
The InChIKey is PHXIDFVWJMBKTP-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H21.ClH/c1-4-5-6-7-8-13-10-9-11(2)12(13)3;/h9-10H,4-8H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-hexyl-1,5-dimethylcyclopenta-1,3-diene chloride?
2-hexyl-1,5-dimethylcyclopenta-1,3-diene chloride has a molecular weight of 212.76 g/mol, XLogP of 1.44, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-1,5-dimethylcyclopenta-1,3-diene chloride is sourced from PubChem (CID 90487594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).