2-cyclopentyl-1,3-dimethyl-5-pentylbenzene

C18H28 — CID 176571033

IUPAC2-cyclopentyl-1,3-dimethyl-5-pentylbenzene
SMILESCCCCCc1cc(C)c(C2CCCC2)c(C)c1
InChIInChI=1S/C18H28/c1-4-5-6-9-16-12-14(2)18(15(3)13-16)17-10-7-8-11-17/h12-13,17H,4-11H2,1-3H3
InChIKeyKEKUSPOHWRQUAP-UHFFFAOYSA-N
MW244.42 g/mol
LogP5.69
Rot. Bonds5

About 2-cyclopentyl-1,3-dimethyl-5-pentylbenzene

2-cyclopentyl-1,3-dimethyl-5-pentylbenzene (PubChem CID 176571033) has the molecular formula C18H28 and a molecular weight of 244.42 g/mol. Its IUPAC name is 2-cyclopentyl-1,3-dimethyl-5-pentylbenzene.

Molecular Properties

Compound Name2-cyclopentyl-1,3-dimethyl-5-pentylbenzene
PubChem CID176571033
Molecular FormulaC18H28
Molecular Weight244.42 g/mol
Exact Mass244.22
IUPAC Name2-cyclopentyl-1,3-dimethyl-5-pentylbenzene
SMILESCCCCCc1cc(C)c(C2CCCC2)c(C)c1
InChIInChI=1S/C18H28/c1-4-5-6-9-16-12-14(2)18(15(3)13-16)17-10-7-8-11-17/h12-13,17H,4-11H2,1-3H3
InChIKeyKEKUSPOHWRQUAP-UHFFFAOYSA-N
XLogP5.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500244.42
LogP ≤ 55.69
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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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-1,3-dimethyl-5-pentylbenzene?
The IUPAC name of 2-cyclopentyl-1,3-dimethyl-5-pentylbenzene (CID 176571033) is 2-cyclopentyl-1,3-dimethyl-5-pentylbenzene.
What is the SMILES notation for 2-cyclopentyl-1,3-dimethyl-5-pentylbenzene?
The canonical SMILES for 2-cyclopentyl-1,3-dimethyl-5-pentylbenzene is CCCCCc1cc(C)c(C2CCCC2)c(C)c1.
What is the InChIKey of 2-cyclopentyl-1,3-dimethyl-5-pentylbenzene?
The InChIKey is KEKUSPOHWRQUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28/c1-4-5-6-9-16-12-14(2)18(15(3)13-16)17-10-7-8-11-17/h12-13,17H,4-11H2,1-3H3.
What are the key properties of 2-cyclopentyl-1,3-dimethyl-5-pentylbenzene?
2-cyclopentyl-1,3-dimethyl-5-pentylbenzene has a molecular weight of 244.42 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-1,3-dimethyl-5-pentylbenzene is sourced from PubChem (CID 176571033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).