1-[(1E)-cycloocten-1-yl]hept-2-ynyl 2,2-dimethylpropanoate

C20H32O2 — CID 102035907

IUPAC1-[(1E)-cycloocten-1-yl]hept-2-ynyl 2,2-dimethylpropanoate
SMILESCCCCC#CC(OC(=O)C(C)(C)C)/C1=C/CCCCCC1
InChIInChI=1S/C20H32O2/c1-5-6-7-13-16-18(22-19(21)20(2,3)4)17-14-11-9-8-10-12-15-17/h14,18H,5-12,15H2,1-4H3/b17-14+
InChIKeyYLDKVEPOISYFTR-SAPNQHFASA-N
MW304.47 g/mol
LogP5.42
Rot. Bonds4

About 1-[(1E)-cycloocten-1-yl]hept-2-ynyl 2,2-dimethylpropanoate

1-[(1E)-cycloocten-1-yl]hept-2-ynyl 2,2-dimethylpropanoate (PubChem CID 102035907) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is 1-[(1E)-cycloocten-1-yl]hept-2-ynyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name1-[(1E)-cycloocten-1-yl]hept-2-ynyl 2,2-dimethylpropanoate
PubChem CID102035907
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name1-[(1E)-cycloocten-1-yl]hept-2-ynyl 2,2-dimethylpropanoate
SMILESCCCCC#CC(OC(=O)C(C)(C)C)/C1=C/CCCCCC1
InChIInChI=1S/C20H32O2/c1-5-6-7-13-16-18(22-19(21)20(2,3)4)17-14-11-9-8-10-12-15-17/h14,18H,5-12,15H2,1-4H3/b17-14+
InChIKeyYLDKVEPOISYFTR-SAPNQHFASA-N
XLogP5.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-[(1E)-cycloocten-1-yl]hept-2-ynyl 2,2-dimethylpropanoate?
The IUPAC name of 1-[(1E)-cycloocten-1-yl]hept-2-ynyl 2,2-dimethylpropanoate (CID 102035907) is 1-[(1E)-cycloocten-1-yl]hept-2-ynyl 2,2-dimethylpropanoate.
What is the SMILES notation for 1-[(1E)-cycloocten-1-yl]hept-2-ynyl 2,2-dimethylpropanoate?
The canonical SMILES for 1-[(1E)-cycloocten-1-yl]hept-2-ynyl 2,2-dimethylpropanoate is CCCCC#CC(OC(=O)C(C)(C)C)/C1=C/CCCCCC1.
What is the InChIKey of 1-[(1E)-cycloocten-1-yl]hept-2-ynyl 2,2-dimethylpropanoate?
The InChIKey is YLDKVEPOISYFTR-SAPNQHFASA-N. The full InChI is InChI=1S/C20H32O2/c1-5-6-7-13-16-18(22-19(21)20(2,3)4)17-14-11-9-8-10-12-15-17/h14,18H,5-12,15H2,1-4H3/b17-14+.
What are the key properties of 1-[(1E)-cycloocten-1-yl]hept-2-ynyl 2,2-dimethylpropanoate?
1-[(1E)-cycloocten-1-yl]hept-2-ynyl 2,2-dimethylpropanoate has a molecular weight of 304.47 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E)-cycloocten-1-yl]hept-2-ynyl 2,2-dimethylpropanoate is sourced from PubChem (CID 102035907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).