1-(cyclopenta-1,4-dien-1-ylmethyl)-2-pentylbenzene

C17H22 — CID 173364149

IUPAC1-(cyclopenta-1,4-dien-1-ylmethyl)-2-pentylbenzene
SMILESCCCCCc1ccccc1CC1=CCC=C1
InChIInChI=1S/C17H22/c1-2-3-4-11-16-12-7-8-13-17(16)14-15-9-5-6-10-15/h5,7-10,12-13H,2-4,6,11,14H2,1H3
InChIKeyGNWUEQPQTZZGHR-UHFFFAOYSA-N
MW226.36 g/mol
LogP4.85
Rot. Bonds6

About 1-(cyclopenta-1,4-dien-1-ylmethyl)-2-pentylbenzene

1-(cyclopenta-1,4-dien-1-ylmethyl)-2-pentylbenzene (PubChem CID 173364149) has the molecular formula C17H22 and a molecular weight of 226.36 g/mol. Its IUPAC name is 1-(cyclopenta-1,4-dien-1-ylmethyl)-2-pentylbenzene.

Molecular Properties

Compound Name1-(cyclopenta-1,4-dien-1-ylmethyl)-2-pentylbenzene
PubChem CID173364149
Molecular FormulaC17H22
Molecular Weight226.36 g/mol
Exact Mass226.17
IUPAC Name1-(cyclopenta-1,4-dien-1-ylmethyl)-2-pentylbenzene
SMILESCCCCCc1ccccc1CC1=CCC=C1
InChIInChI=1S/C17H22/c1-2-3-4-11-16-12-7-8-13-17(16)14-15-9-5-6-10-15/h5,7-10,12-13H,2-4,6,11,14H2,1H3
InChIKeyGNWUEQPQTZZGHR-UHFFFAOYSA-N
XLogP4.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-heptadecylcyclopenta-1,3-diene
CID 91156945
1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1,2-di(undecyl)benzene
CID 3019479
1,2-dihexylbenzene;hydrate
CID 172833093
1-(3-cyclopenta-1,4-dien-1-ylpropyl)-2-ethoxybenzene
CID 87976162
1,4-bis[(2-octylphenyl)methyl]benzene
CID 22921262
1-methyl-2-pentylbenzene
CID 524553
1-ethyl-2-henicosylbenzene
CID 141174443
CID 159940559
CID 159940559

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopenta-1,4-dien-1-ylmethyl)-2-pentylbenzene?
The IUPAC name of 1-(cyclopenta-1,4-dien-1-ylmethyl)-2-pentylbenzene (CID 173364149) is 1-(cyclopenta-1,4-dien-1-ylmethyl)-2-pentylbenzene.
What is the SMILES notation for 1-(cyclopenta-1,4-dien-1-ylmethyl)-2-pentylbenzene?
The canonical SMILES for 1-(cyclopenta-1,4-dien-1-ylmethyl)-2-pentylbenzene is CCCCCc1ccccc1CC1=CCC=C1.
What is the InChIKey of 1-(cyclopenta-1,4-dien-1-ylmethyl)-2-pentylbenzene?
The InChIKey is GNWUEQPQTZZGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22/c1-2-3-4-11-16-12-7-8-13-17(16)14-15-9-5-6-10-15/h5,7-10,12-13H,2-4,6,11,14H2,1H3.
What are the key properties of 1-(cyclopenta-1,4-dien-1-ylmethyl)-2-pentylbenzene?
1-(cyclopenta-1,4-dien-1-ylmethyl)-2-pentylbenzene has a molecular weight of 226.36 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopenta-1,4-dien-1-ylmethyl)-2-pentylbenzene is sourced from PubChem (CID 173364149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).