2-(2,4-dibutylcyclopenta-1,4-dien-1-yl)ethylbenzene

C21H30 — CID 18798401

IUPAC2-(2,4-dibutylcyclopenta-1,4-dien-1-yl)ethylbenzene
SMILESCCCCC1=CC(CCc2ccccc2)=C(CCCC)C1
InChIInChI=1S/C21H30/c1-3-5-10-19-16-20(13-6-4-2)21(17-19)15-14-18-11-8-7-9-12-18/h7-9,11-12,17H,3-6,10,13-16H2,1-2H3
InChIKeyAWKMNBMYYWKJLQ-UHFFFAOYSA-N
MW282.47 g/mol
LogP6.63
Rot. Bonds9

About 2-(2,4-dibutylcyclopenta-1,4-dien-1-yl)ethylbenzene

2-(2,4-dibutylcyclopenta-1,4-dien-1-yl)ethylbenzene (PubChem CID 18798401) has the molecular formula C21H30 and a molecular weight of 282.47 g/mol. Its IUPAC name is 2-(2,4-dibutylcyclopenta-1,4-dien-1-yl)ethylbenzene.

Molecular Properties

Compound Name2-(2,4-dibutylcyclopenta-1,4-dien-1-yl)ethylbenzene
PubChem CID18798401
Molecular FormulaC21H30
Molecular Weight282.47 g/mol
Exact Mass282.23
IUPAC Name2-(2,4-dibutylcyclopenta-1,4-dien-1-yl)ethylbenzene
SMILESCCCCC1=CC(CCc2ccccc2)=C(CCCC)C1
InChIInChI=1S/C21H30/c1-3-5-10-19-16-20(13-6-4-2)21(17-19)15-14-18-11-8-7-9-12-18/h7-9,11-12,17H,3-6,10,13-16H2,1-2H3
InChIKeyAWKMNBMYYWKJLQ-UHFFFAOYSA-N
XLogP6.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.47
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dibutylcyclopenta-1,4-dien-1-yl)ethylbenzene?
The IUPAC name of 2-(2,4-dibutylcyclopenta-1,4-dien-1-yl)ethylbenzene (CID 18798401) is 2-(2,4-dibutylcyclopenta-1,4-dien-1-yl)ethylbenzene.
What is the SMILES notation for 2-(2,4-dibutylcyclopenta-1,4-dien-1-yl)ethylbenzene?
The canonical SMILES for 2-(2,4-dibutylcyclopenta-1,4-dien-1-yl)ethylbenzene is CCCCC1=CC(CCc2ccccc2)=C(CCCC)C1.
What is the InChIKey of 2-(2,4-dibutylcyclopenta-1,4-dien-1-yl)ethylbenzene?
The InChIKey is AWKMNBMYYWKJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30/c1-3-5-10-19-16-20(13-6-4-2)21(17-19)15-14-18-11-8-7-9-12-18/h7-9,11-12,17H,3-6,10,13-16H2,1-2H3.
What are the key properties of 2-(2,4-dibutylcyclopenta-1,4-dien-1-yl)ethylbenzene?
2-(2,4-dibutylcyclopenta-1,4-dien-1-yl)ethylbenzene has a molecular weight of 282.47 g/mol, XLogP of 6.63, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dibutylcyclopenta-1,4-dien-1-yl)ethylbenzene is sourced from PubChem (CID 18798401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).