[(2S)-1-(6,6-dimethylcyclohexen-1-yl)but-3-yn-2-yl] 2,2-dimethylpropanoate

C17H26O2 — CID 102187212

IUPAC[(2S)-1-(6,6-dimethylcyclohexen-1-yl)but-3-yn-2-yl] 2,2-dimethylpropanoate
SMILESC#C[C@H](CC1=CCCCC1(C)C)OC(=O)C(C)(C)C
InChIInChI=1S/C17H26O2/c1-7-14(19-15(18)16(2,3)4)12-13-10-8-9-11-17(13,5)6/h1,10,14H,8-9,11-12H2,2-6H3/t14-/m1/s1
InChIKeyJIHZCNFQZDIIRJ-CQSZACIVSA-N
MW262.39 g/mol
LogP4.10
Rot. Bonds3

About [(2S)-1-(6,6-dimethylcyclohexen-1-yl)but-3-yn-2-yl] 2,2-dimethylpropanoate

[(2S)-1-(6,6-dimethylcyclohexen-1-yl)but-3-yn-2-yl] 2,2-dimethylpropanoate (PubChem CID 102187212) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is [(2S)-1-(6,6-dimethylcyclohexen-1-yl)but-3-yn-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S)-1-(6,6-dimethylcyclohexen-1-yl)but-3-yn-2-yl] 2,2-dimethylpropanoate
PubChem CID102187212
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name[(2S)-1-(6,6-dimethylcyclohexen-1-yl)but-3-yn-2-yl] 2,2-dimethylpropanoate
SMILESC#C[C@H](CC1=CCCCC1(C)C)OC(=O)C(C)(C)C
InChIInChI=1S/C17H26O2/c1-7-14(19-15(18)16(2,3)4)12-13-10-8-9-11-17(13,5)6/h1,10,14H,8-9,11-12H2,2-6H3/t14-/m1/s1
InChIKeyJIHZCNFQZDIIRJ-CQSZACIVSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.10
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 [(2S)-1-(6,6-dimethylcyclohexen-1-yl)but-3-yn-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(2S)-1-(6,6-dimethylcyclohexen-1-yl)but-3-yn-2-yl] 2,2-dimethylpropanoate (CID 102187212) is [(2S)-1-(6,6-dimethylcyclohexen-1-yl)but-3-yn-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S)-1-(6,6-dimethylcyclohexen-1-yl)but-3-yn-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2S)-1-(6,6-dimethylcyclohexen-1-yl)but-3-yn-2-yl] 2,2-dimethylpropanoate is C#C[C@H](CC1=CCCCC1(C)C)OC(=O)C(C)(C)C.
What is the InChIKey of [(2S)-1-(6,6-dimethylcyclohexen-1-yl)but-3-yn-2-yl] 2,2-dimethylpropanoate?
The InChIKey is JIHZCNFQZDIIRJ-CQSZACIVSA-N. The full InChI is InChI=1S/C17H26O2/c1-7-14(19-15(18)16(2,3)4)12-13-10-8-9-11-17(13,5)6/h1,10,14H,8-9,11-12H2,2-6H3/t14-/m1/s1.
What are the key properties of [(2S)-1-(6,6-dimethylcyclohexen-1-yl)but-3-yn-2-yl] 2,2-dimethylpropanoate?
[(2S)-1-(6,6-dimethylcyclohexen-1-yl)but-3-yn-2-yl] 2,2-dimethylpropanoate has a molecular weight of 262.39 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(6,6-dimethylcyclohexen-1-yl)but-3-yn-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 102187212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).