2-butyl-3-[2-(5-butyl-4-chlorocyclopenta-1,4-dien-1-yl)propan-2-yl]-1-chlorocyclopenta-1,3-diene

C21H30Cl2 — CID 87982404

IUPAC2-butyl-3-[2-(5-butyl-4-chlorocyclopenta-1,4-dien-1-yl)propan-2-yl]-1-chlorocyclopenta-1,3-diene
SMILESCCCCC1=C(Cl)CC=C1C(C)(C)C1=CCC(Cl)=C1CCCC
InChIInChI=1S/C21H30Cl2/c1-5-7-9-15-17(11-13-19(15)22)21(3,4)18-12-14-20(23)16(18)10-8-6-2/h11-12H,5-10,13-14H2,1-4H3
InChIKeyXWHAQHCOLFYGEG-UHFFFAOYSA-N
MW353.38 g/mol
LogP8.04
Rot. Bonds8

About 2-butyl-3-[2-(5-butyl-4-chlorocyclopenta-1,4-dien-1-yl)propan-2-yl]-1-chlorocyclopenta-1,3-diene

2-butyl-3-[2-(5-butyl-4-chlorocyclopenta-1,4-dien-1-yl)propan-2-yl]-1-chlorocyclopenta-1,3-diene (PubChem CID 87982404) has the molecular formula C21H30Cl2 and a molecular weight of 353.38 g/mol. Its IUPAC name is 2-butyl-3-[2-(5-butyl-4-chlorocyclopenta-1,4-dien-1-yl)propan-2-yl]-1-chlorocyclopenta-1,3-diene.

Molecular Properties

Compound Name2-butyl-3-[2-(5-butyl-4-chlorocyclopenta-1,4-dien-1-yl)propan-2-yl]-1-chlorocyclopenta-1,3-diene
PubChem CID87982404
Molecular FormulaC21H30Cl2
Molecular Weight353.38 g/mol
Exact Mass352.17
IUPAC Name2-butyl-3-[2-(5-butyl-4-chlorocyclopenta-1,4-dien-1-yl)propan-2-yl]-1-chlorocyclopenta-1,3-diene
SMILESCCCCC1=C(Cl)CC=C1C(C)(C)C1=CCC(Cl)=C1CCCC
InChIInChI=1S/C21H30Cl2/c1-5-7-9-15-17(11-13-19(15)22)21(3,4)18-12-14-20(23)16(18)10-8-6-2/h11-12H,5-10,13-14H2,1-4H3
InChIKeyXWHAQHCOLFYGEG-UHFFFAOYSA-N
XLogP8.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.38
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

3-[2-chloro-5-[2-[4-chloro-5-(3-hydroxypropyl)cyclopenta-1,4-dien-1-yl]propan-2-yl]cyclopenta-1,4-dien-1-yl]propan-1-ol
CID 87995314
3-[2-chloro-5-[2-[4-chloro-5-(3-trimethylsilyloxypropyl)cyclopenta-1,4-dien-1-yl]propan-2-yl]cyclopenta-1,4-dien-1-yl]propoxy-trimethylsilane
CID 87936043
1-pentylcyclopropene
CID 159067584
1-tridecylcyclopropene
CID 22621692
1-dodecylcyclopropene
CID 22621656
1,2,3,4,5,6-hexabutylbenzene
CID 12586860
2-butyl-1,3-di(propan-2-yl)cyclopenta-1,3-diene
CID 139667593
1,5-dibutyl-3-tert-butylbenzene
CID 140589363
1,2,3,4-tetrabutylcyclopenta-1,3-diene
CID 14094225
bis(1-butyl-3-methylcyclopenta-1,3-diene);vanadium;trichloride
CID 173225707
bis(2-butyl-3-methylcyclopenta-1,3-diene);zirconium(2+)
CID 18003155
1-butyl-2-ethyl-3-methylcyclopenta-1,3-diene
CID 139667512

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-[2-(5-butyl-4-chlorocyclopenta-1,4-dien-1-yl)propan-2-yl]-1-chlorocyclopenta-1,3-diene?
The IUPAC name of 2-butyl-3-[2-(5-butyl-4-chlorocyclopenta-1,4-dien-1-yl)propan-2-yl]-1-chlorocyclopenta-1,3-diene (CID 87982404) is 2-butyl-3-[2-(5-butyl-4-chlorocyclopenta-1,4-dien-1-yl)propan-2-yl]-1-chlorocyclopenta-1,3-diene.
What is the SMILES notation for 2-butyl-3-[2-(5-butyl-4-chlorocyclopenta-1,4-dien-1-yl)propan-2-yl]-1-chlorocyclopenta-1,3-diene?
The canonical SMILES for 2-butyl-3-[2-(5-butyl-4-chlorocyclopenta-1,4-dien-1-yl)propan-2-yl]-1-chlorocyclopenta-1,3-diene is CCCCC1=C(Cl)CC=C1C(C)(C)C1=CCC(Cl)=C1CCCC.
What is the InChIKey of 2-butyl-3-[2-(5-butyl-4-chlorocyclopenta-1,4-dien-1-yl)propan-2-yl]-1-chlorocyclopenta-1,3-diene?
The InChIKey is XWHAQHCOLFYGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30Cl2/c1-5-7-9-15-17(11-13-19(15)22)21(3,4)18-12-14-20(23)16(18)10-8-6-2/h11-12H,5-10,13-14H2,1-4H3.
What are the key properties of 2-butyl-3-[2-(5-butyl-4-chlorocyclopenta-1,4-dien-1-yl)propan-2-yl]-1-chlorocyclopenta-1,3-diene?
2-butyl-3-[2-(5-butyl-4-chlorocyclopenta-1,4-dien-1-yl)propan-2-yl]-1-chlorocyclopenta-1,3-diene has a molecular weight of 353.38 g/mol, XLogP of 8.04, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-[2-(5-butyl-4-chlorocyclopenta-1,4-dien-1-yl)propan-2-yl]-1-chlorocyclopenta-1,3-diene is sourced from PubChem (CID 87982404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).