4-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-4-en-2-yl benzoate

C21H28O2 — CID 142252434

IUPAC4-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-4-en-2-yl benzoate
SMILESC=C(CC(C)OC(=O)c1ccccc1)C1C(C)=CCCC1(C)C
InChIInChI=1S/C21H28O2/c1-15-10-9-13-21(4,5)19(15)16(2)14-17(3)23-20(22)18-11-7-6-8-12-18/h6-8,10-12,17,19H,2,9,13-14H2,1,3-5H3
InChIKeyODVJIKMADSPNQR-UHFFFAOYSA-N
MW312.45 g/mol
LogP5.56
Rot. Bonds5

About 4-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-4-en-2-yl benzoate

4-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-4-en-2-yl benzoate (PubChem CID 142252434) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is 4-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-4-en-2-yl benzoate.

Molecular Properties

Compound Name4-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-4-en-2-yl benzoate
PubChem CID142252434
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name4-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-4-en-2-yl benzoate
SMILESC=C(CC(C)OC(=O)c1ccccc1)C1C(C)=CCCC1(C)C
InChIInChI=1S/C21H28O2/c1-15-10-9-13-21(4,5)19(15)16(2)14-17(3)23-20(22)18-11-7-6-8-12-18/h6-8,10-12,17,19H,2,9,13-14H2,1,3-5H3
InChIKeyODVJIKMADSPNQR-UHFFFAOYSA-N
XLogP5.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.45
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-4-en-2-yl benzoate?
The IUPAC name of 4-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-4-en-2-yl benzoate (CID 142252434) is 4-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-4-en-2-yl benzoate.
What is the SMILES notation for 4-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-4-en-2-yl benzoate?
The canonical SMILES for 4-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-4-en-2-yl benzoate is C=C(CC(C)OC(=O)c1ccccc1)C1C(C)=CCCC1(C)C.
What is the InChIKey of 4-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-4-en-2-yl benzoate?
The InChIKey is ODVJIKMADSPNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O2/c1-15-10-9-13-21(4,5)19(15)16(2)14-17(3)23-20(22)18-11-7-6-8-12-18/h6-8,10-12,17,19H,2,9,13-14H2,1,3-5H3.
What are the key properties of 4-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-4-en-2-yl benzoate?
4-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-4-en-2-yl benzoate has a molecular weight of 312.45 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-4-en-2-yl benzoate is sourced from PubChem (CID 142252434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).