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

C16H24O2 — CID 102035906

IUPAC1-[(1E)-cycloocten-1-yl]prop-2-ynyl 2,2-dimethylpropanoate
SMILESC#CC(OC(=O)C(C)(C)C)/C1=C/CCCCCC1
InChIInChI=1S/C16H24O2/c1-5-14(18-15(17)16(2,3)4)13-11-9-7-6-8-10-12-13/h1,11,14H,6-10,12H2,2-4H3/b13-11+
InChIKeyDCOFZAYTZHKFSC-ACCUITESSA-N
MW248.37 g/mol
LogP3.86
Rot. Bonds2

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

1-[(1E)-cycloocten-1-yl]prop-2-ynyl 2,2-dimethylpropanoate (PubChem CID 102035906) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 1-[(1E)-cycloocten-1-yl]prop-2-ynyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name1-[(1E)-cycloocten-1-yl]prop-2-ynyl 2,2-dimethylpropanoate
PubChem CID102035906
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name1-[(1E)-cycloocten-1-yl]prop-2-ynyl 2,2-dimethylpropanoate
SMILESC#CC(OC(=O)C(C)(C)C)/C1=C/CCCCCC1
InChIInChI=1S/C16H24O2/c1-5-14(18-15(17)16(2,3)4)13-11-9-7-6-8-10-12-13/h1,11,14H,6-10,12H2,2-4H3/b13-11+
InChIKeyDCOFZAYTZHKFSC-ACCUITESSA-N
XLogP3.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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]prop-2-ynyl 2,2-dimethylpropanoate?
The IUPAC name of 1-[(1E)-cycloocten-1-yl]prop-2-ynyl 2,2-dimethylpropanoate (CID 102035906) is 1-[(1E)-cycloocten-1-yl]prop-2-ynyl 2,2-dimethylpropanoate.
What is the SMILES notation for 1-[(1E)-cycloocten-1-yl]prop-2-ynyl 2,2-dimethylpropanoate?
The canonical SMILES for 1-[(1E)-cycloocten-1-yl]prop-2-ynyl 2,2-dimethylpropanoate is C#CC(OC(=O)C(C)(C)C)/C1=C/CCCCCC1.
What is the InChIKey of 1-[(1E)-cycloocten-1-yl]prop-2-ynyl 2,2-dimethylpropanoate?
The InChIKey is DCOFZAYTZHKFSC-ACCUITESSA-N. The full InChI is InChI=1S/C16H24O2/c1-5-14(18-15(17)16(2,3)4)13-11-9-7-6-8-10-12-13/h1,11,14H,6-10,12H2,2-4H3/b13-11+.
What are the key properties of 1-[(1E)-cycloocten-1-yl]prop-2-ynyl 2,2-dimethylpropanoate?
1-[(1E)-cycloocten-1-yl]prop-2-ynyl 2,2-dimethylpropanoate has a molecular weight of 248.37 g/mol, XLogP of 3.86, 2 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]prop-2-ynyl 2,2-dimethylpropanoate is sourced from PubChem (CID 102035906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).