4-(2-ethynyl-4-methylcyclopentanecarbonyl)oxybutyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

C21H28O4 — CID 174167674

IUPAC4-(2-ethynyl-4-methylcyclopentanecarbonyl)oxybutyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESC#CC1CC(C)CC1C(=O)OCCCCOC(=O)C1CC2C=CC1C2
InChIInChI=1S/C21H28O4/c1-3-16-10-14(2)11-18(16)20(22)24-8-4-5-9-25-21(23)19-13-15-6-7-17(19)12-15/h1,6-7,14-19H,4-5,8-13H2,2H3
InChIKeyVLZYLRLMWYHDPL-UHFFFAOYSA-N
MW344.45 g/mol
LogP3.36
Rot. Bonds7

About 4-(2-ethynyl-4-methylcyclopentanecarbonyl)oxybutyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

4-(2-ethynyl-4-methylcyclopentanecarbonyl)oxybutyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 174167674) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is 4-(2-ethynyl-4-methylcyclopentanecarbonyl)oxybutyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name4-(2-ethynyl-4-methylcyclopentanecarbonyl)oxybutyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID174167674
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name4-(2-ethynyl-4-methylcyclopentanecarbonyl)oxybutyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESC#CC1CC(C)CC1C(=O)OCCCCOC(=O)C1CC2C=CC1C2
InChIInChI=1S/C21H28O4/c1-3-16-10-14(2)11-18(16)20(22)24-8-4-5-9-25-21(23)19-13-15-6-7-17(19)12-15/h1,6-7,14-19H,4-5,8-13H2,2H3
InChIKeyVLZYLRLMWYHDPL-UHFFFAOYSA-N
XLogP3.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethynyl-4-methylcyclopentanecarbonyl)oxybutyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 4-(2-ethynyl-4-methylcyclopentanecarbonyl)oxybutyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 174167674) is 4-(2-ethynyl-4-methylcyclopentanecarbonyl)oxybutyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 4-(2-ethynyl-4-methylcyclopentanecarbonyl)oxybutyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 4-(2-ethynyl-4-methylcyclopentanecarbonyl)oxybutyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is C#CC1CC(C)CC1C(=O)OCCCCOC(=O)C1CC2C=CC1C2.
What is the InChIKey of 4-(2-ethynyl-4-methylcyclopentanecarbonyl)oxybutyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is VLZYLRLMWYHDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O4/c1-3-16-10-14(2)11-18(16)20(22)24-8-4-5-9-25-21(23)19-13-15-6-7-17(19)12-15/h1,6-7,14-19H,4-5,8-13H2,2H3.
What are the key properties of 4-(2-ethynyl-4-methylcyclopentanecarbonyl)oxybutyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
4-(2-ethynyl-4-methylcyclopentanecarbonyl)oxybutyl bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 344.45 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethynyl-4-methylcyclopentanecarbonyl)oxybutyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 174167674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).