3-cyclohept-2-en-1-yl-6-(2-ethylphenyl)cycloheptene

C22H30 — CID 57204936

IUPAC3-cyclohept-2-en-1-yl-6-(2-ethylphenyl)cycloheptene
SMILESCCc1ccccc1C1CC=CC(C2C=CCCCC2)CC1
InChIInChI=1S/C22H30/c1-2-18-10-7-8-15-22(18)21-14-9-13-20(16-17-21)19-11-5-3-4-6-12-19/h5,7-11,13,15,19-21H,2-4,6,12,14,16-17H2,1H3
InChIKeyANJWBQYQNSIBPG-UHFFFAOYSA-N
MW294.48 g/mol
LogP6.44
Rot. Bonds3

About 3-cyclohept-2-en-1-yl-6-(2-ethylphenyl)cycloheptene

3-cyclohept-2-en-1-yl-6-(2-ethylphenyl)cycloheptene (PubChem CID 57204936) has the molecular formula C22H30 and a molecular weight of 294.48 g/mol. Its IUPAC name is 3-cyclohept-2-en-1-yl-6-(2-ethylphenyl)cycloheptene.

Molecular Properties

Compound Name3-cyclohept-2-en-1-yl-6-(2-ethylphenyl)cycloheptene
PubChem CID57204936
Molecular FormulaC22H30
Molecular Weight294.48 g/mol
Exact Mass294.23
IUPAC Name3-cyclohept-2-en-1-yl-6-(2-ethylphenyl)cycloheptene
SMILESCCc1ccccc1C1CC=CC(C2C=CCCCC2)CC1
InChIInChI=1S/C22H30/c1-2-18-10-7-8-15-22(18)21-14-9-13-20(16-17-21)19-11-5-3-4-6-12-19/h5,7-11,13,15,19-21H,2-4,6,12,14,16-17H2,1H3
InChIKeyANJWBQYQNSIBPG-UHFFFAOYSA-N
XLogP6.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.48
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 3-cyclohept-2-en-1-yl-6-(2-ethylphenyl)cycloheptene?
The IUPAC name of 3-cyclohept-2-en-1-yl-6-(2-ethylphenyl)cycloheptene (CID 57204936) is 3-cyclohept-2-en-1-yl-6-(2-ethylphenyl)cycloheptene.
What is the SMILES notation for 3-cyclohept-2-en-1-yl-6-(2-ethylphenyl)cycloheptene?
The canonical SMILES for 3-cyclohept-2-en-1-yl-6-(2-ethylphenyl)cycloheptene is CCc1ccccc1C1CC=CC(C2C=CCCCC2)CC1.
What is the InChIKey of 3-cyclohept-2-en-1-yl-6-(2-ethylphenyl)cycloheptene?
The InChIKey is ANJWBQYQNSIBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30/c1-2-18-10-7-8-15-22(18)21-14-9-13-20(16-17-21)19-11-5-3-4-6-12-19/h5,7-11,13,15,19-21H,2-4,6,12,14,16-17H2,1H3.
What are the key properties of 3-cyclohept-2-en-1-yl-6-(2-ethylphenyl)cycloheptene?
3-cyclohept-2-en-1-yl-6-(2-ethylphenyl)cycloheptene has a molecular weight of 294.48 g/mol, XLogP of 6.44, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohept-2-en-1-yl-6-(2-ethylphenyl)cycloheptene is sourced from PubChem (CID 57204936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).