[(1S)-1-(cyclohexen-1-yl)prop-2-ynyl] 2,2-dimethylpropanoate

C14H20O2 — CID 102399237

IUPAC[(1S)-1-(cyclohexen-1-yl)prop-2-ynyl] 2,2-dimethylpropanoate
SMILESC#C[C@H](OC(=O)C(C)(C)C)C1=CCCCC1
InChIInChI=1S/C14H20O2/c1-5-12(11-9-7-6-8-10-11)16-13(15)14(2,3)4/h1,9,12H,6-8,10H2,2-4H3/t12-/m0/s1
InChIKeyLTMAUIMDXPORIV-LBPRGKRZSA-N
MW220.31 g/mol
LogP3.08
Rot. Bonds2

About [(1S)-1-(cyclohexen-1-yl)prop-2-ynyl] 2,2-dimethylpropanoate

[(1S)-1-(cyclohexen-1-yl)prop-2-ynyl] 2,2-dimethylpropanoate (PubChem CID 102399237) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is [(1S)-1-(cyclohexen-1-yl)prop-2-ynyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1S)-1-(cyclohexen-1-yl)prop-2-ynyl] 2,2-dimethylpropanoate
PubChem CID102399237
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name[(1S)-1-(cyclohexen-1-yl)prop-2-ynyl] 2,2-dimethylpropanoate
SMILESC#C[C@H](OC(=O)C(C)(C)C)C1=CCCCC1
InChIInChI=1S/C14H20O2/c1-5-12(11-9-7-6-8-10-11)16-13(15)14(2,3)4/h1,9,12H,6-8,10H2,2-4H3/t12-/m0/s1
InChIKeyLTMAUIMDXPORIV-LBPRGKRZSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.08
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 [(1S)-1-(cyclohexen-1-yl)prop-2-ynyl] 2,2-dimethylpropanoate?
The IUPAC name of [(1S)-1-(cyclohexen-1-yl)prop-2-ynyl] 2,2-dimethylpropanoate (CID 102399237) is [(1S)-1-(cyclohexen-1-yl)prop-2-ynyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1S)-1-(cyclohexen-1-yl)prop-2-ynyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1S)-1-(cyclohexen-1-yl)prop-2-ynyl] 2,2-dimethylpropanoate is C#C[C@H](OC(=O)C(C)(C)C)C1=CCCCC1.
What is the InChIKey of [(1S)-1-(cyclohexen-1-yl)prop-2-ynyl] 2,2-dimethylpropanoate?
The InChIKey is LTMAUIMDXPORIV-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20O2/c1-5-12(11-9-7-6-8-10-11)16-13(15)14(2,3)4/h1,9,12H,6-8,10H2,2-4H3/t12-/m0/s1.
What are the key properties of [(1S)-1-(cyclohexen-1-yl)prop-2-ynyl] 2,2-dimethylpropanoate?
[(1S)-1-(cyclohexen-1-yl)prop-2-ynyl] 2,2-dimethylpropanoate has a molecular weight of 220.31 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(cyclohexen-1-yl)prop-2-ynyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 102399237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).