1-[5-[2-(7-chlorooct-7-enyl)cyclopentyl]pent-1-ynyl]-2-methylbenzene

C25H35Cl — CID 142089687

IUPAC1-[5-[2-(7-chlorooct-7-enyl)cyclopentyl]pent-1-ynyl]-2-methylbenzene
SMILESC=C(Cl)CCCCCCC1CCCC1CCCC#Cc1ccccc1C
InChIInChI=1S/C25H35Cl/c1-21-13-10-11-16-23(21)15-8-5-9-18-25-20-12-19-24(25)17-7-4-3-6-14-22(2)26/h10-11,13,16,24-25H,2-7,9,12,14,17-20H2,1H3
InChIKeyABMCDZONIAYDCL-UHFFFAOYSA-N
MW371.01 g/mol
LogP8.03
Rot. Bonds10

About 1-[5-[2-(7-chlorooct-7-enyl)cyclopentyl]pent-1-ynyl]-2-methylbenzene

1-[5-[2-(7-chlorooct-7-enyl)cyclopentyl]pent-1-ynyl]-2-methylbenzene (PubChem CID 142089687) has the molecular formula C25H35Cl and a molecular weight of 371.01 g/mol. Its IUPAC name is 1-[5-[2-(7-chlorooct-7-enyl)cyclopentyl]pent-1-ynyl]-2-methylbenzene.

Molecular Properties

Compound Name1-[5-[2-(7-chlorooct-7-enyl)cyclopentyl]pent-1-ynyl]-2-methylbenzene
PubChem CID142089687
Molecular FormulaC25H35Cl
Molecular Weight371.01 g/mol
Exact Mass370.24
IUPAC Name1-[5-[2-(7-chlorooct-7-enyl)cyclopentyl]pent-1-ynyl]-2-methylbenzene
SMILESC=C(Cl)CCCCCCC1CCCC1CCCC#Cc1ccccc1C
InChIInChI=1S/C25H35Cl/c1-21-13-10-11-16-23(21)15-8-5-9-18-25-20-12-19-24(25)17-7-4-3-6-14-22(2)26/h10-11,13,16,24-25H,2-7,9,12,14,17-20H2,1H3
InChIKeyABMCDZONIAYDCL-UHFFFAOYSA-N
XLogP8.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.01
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(7-chlorooct-7-enyl)cyclopentyl]pent-1-ynyl]-2-methylbenzene?
The IUPAC name of 1-[5-[2-(7-chlorooct-7-enyl)cyclopentyl]pent-1-ynyl]-2-methylbenzene (CID 142089687) is 1-[5-[2-(7-chlorooct-7-enyl)cyclopentyl]pent-1-ynyl]-2-methylbenzene.
What is the SMILES notation for 1-[5-[2-(7-chlorooct-7-enyl)cyclopentyl]pent-1-ynyl]-2-methylbenzene?
The canonical SMILES for 1-[5-[2-(7-chlorooct-7-enyl)cyclopentyl]pent-1-ynyl]-2-methylbenzene is C=C(Cl)CCCCCCC1CCCC1CCCC#Cc1ccccc1C.
What is the InChIKey of 1-[5-[2-(7-chlorooct-7-enyl)cyclopentyl]pent-1-ynyl]-2-methylbenzene?
The InChIKey is ABMCDZONIAYDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35Cl/c1-21-13-10-11-16-23(21)15-8-5-9-18-25-20-12-19-24(25)17-7-4-3-6-14-22(2)26/h10-11,13,16,24-25H,2-7,9,12,14,17-20H2,1H3.
What are the key properties of 1-[5-[2-(7-chlorooct-7-enyl)cyclopentyl]pent-1-ynyl]-2-methylbenzene?
1-[5-[2-(7-chlorooct-7-enyl)cyclopentyl]pent-1-ynyl]-2-methylbenzene has a molecular weight of 371.01 g/mol, XLogP of 8.03, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(7-chlorooct-7-enyl)cyclopentyl]pent-1-ynyl]-2-methylbenzene is sourced from PubChem (CID 142089687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).