4-[1-(2,5-dimethylcyclohexa-2,4-dien-1-yl)ethyl]-1-ethylcyclopent-2-ene-1-carboxylic acid

C18H26O2 — CID 90782257

IUPAC4-[1-(2,5-dimethylcyclohexa-2,4-dien-1-yl)ethyl]-1-ethylcyclopent-2-ene-1-carboxylic acid
SMILESCCC1(C(=O)O)C=CC(C(C)C2CC(C)=CC=C2C)C1
InChIInChI=1S/C18H26O2/c1-5-18(17(19)20)9-8-15(11-18)14(4)16-10-12(2)6-7-13(16)3/h6-9,14-16H,5,10-11H2,1-4H3,(H,19,20)
InChIKeyONPUWOLTMODANH-UHFFFAOYSA-N
MW274.40 g/mol
LogP4.59
Rot. Bonds4

About 4-[1-(2,5-dimethylcyclohexa-2,4-dien-1-yl)ethyl]-1-ethylcyclopent-2-ene-1-carboxylic acid

4-[1-(2,5-dimethylcyclohexa-2,4-dien-1-yl)ethyl]-1-ethylcyclopent-2-ene-1-carboxylic acid (PubChem CID 90782257) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is 4-[1-(2,5-dimethylcyclohexa-2,4-dien-1-yl)ethyl]-1-ethylcyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-(2,5-dimethylcyclohexa-2,4-dien-1-yl)ethyl]-1-ethylcyclopent-2-ene-1-carboxylic acid
PubChem CID90782257
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name4-[1-(2,5-dimethylcyclohexa-2,4-dien-1-yl)ethyl]-1-ethylcyclopent-2-ene-1-carboxylic acid
SMILESCCC1(C(=O)O)C=CC(C(C)C2CC(C)=CC=C2C)C1
InChIInChI=1S/C18H26O2/c1-5-18(17(19)20)9-8-15(11-18)14(4)16-10-12(2)6-7-13(16)3/h6-9,14-16H,5,10-11H2,1-4H3,(H,19,20)
InChIKeyONPUWOLTMODANH-UHFFFAOYSA-N
XLogP4.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,5-dimethylcyclohexa-2,4-dien-1-yl)ethyl]-1-ethylcyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-[1-(2,5-dimethylcyclohexa-2,4-dien-1-yl)ethyl]-1-ethylcyclopent-2-ene-1-carboxylic acid (CID 90782257) is 4-[1-(2,5-dimethylcyclohexa-2,4-dien-1-yl)ethyl]-1-ethylcyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-[1-(2,5-dimethylcyclohexa-2,4-dien-1-yl)ethyl]-1-ethylcyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-[1-(2,5-dimethylcyclohexa-2,4-dien-1-yl)ethyl]-1-ethylcyclopent-2-ene-1-carboxylic acid is CCC1(C(=O)O)C=CC(C(C)C2CC(C)=CC=C2C)C1.
What is the InChIKey of 4-[1-(2,5-dimethylcyclohexa-2,4-dien-1-yl)ethyl]-1-ethylcyclopent-2-ene-1-carboxylic acid?
The InChIKey is ONPUWOLTMODANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2/c1-5-18(17(19)20)9-8-15(11-18)14(4)16-10-12(2)6-7-13(16)3/h6-9,14-16H,5,10-11H2,1-4H3,(H,19,20).
What are the key properties of 4-[1-(2,5-dimethylcyclohexa-2,4-dien-1-yl)ethyl]-1-ethylcyclopent-2-ene-1-carboxylic acid?
4-[1-(2,5-dimethylcyclohexa-2,4-dien-1-yl)ethyl]-1-ethylcyclopent-2-ene-1-carboxylic acid has a molecular weight of 274.40 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,5-dimethylcyclohexa-2,4-dien-1-yl)ethyl]-1-ethylcyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 90782257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).