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

C18H28O2 — CID 102187216

IUPAC[(2S)-1-(2,6,6-trimethylcyclohexen-1-yl)but-3-yn-2-yl] 2,2-dimethylpropanoate
SMILESC#C[C@H](CC1=C(C)CCCC1(C)C)OC(=O)C(C)(C)C
InChIInChI=1S/C18H28O2/c1-8-14(20-16(19)17(3,4)5)12-15-13(2)10-9-11-18(15,6)7/h1,14H,9-12H2,2-7H3/t14-/m1/s1
InChIKeyNLSHXIAGPSTZDP-CQSZACIVSA-N
MW276.42 g/mol
LogP4.49
Rot. Bonds3

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

[(2S)-1-(2,6,6-trimethylcyclohexen-1-yl)but-3-yn-2-yl] 2,2-dimethylpropanoate (PubChem CID 102187216) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is [(2S)-1-(2,6,6-trimethylcyclohexen-1-yl)but-3-yn-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S)-1-(2,6,6-trimethylcyclohexen-1-yl)but-3-yn-2-yl] 2,2-dimethylpropanoate
PubChem CID102187216
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name[(2S)-1-(2,6,6-trimethylcyclohexen-1-yl)but-3-yn-2-yl] 2,2-dimethylpropanoate
SMILESC#C[C@H](CC1=C(C)CCCC1(C)C)OC(=O)C(C)(C)C
InChIInChI=1S/C18H28O2/c1-8-14(20-16(19)17(3,4)5)12-15-13(2)10-9-11-18(15,6)7/h1,14H,9-12H2,2-7H3/t14-/m1/s1
InChIKeyNLSHXIAGPSTZDP-CQSZACIVSA-N
XLogP4.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.49
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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Related Compounds

[(2S)-1-(6,6-dimethylcyclohexen-1-yl)but-3-yn-2-yl] 2,2-dimethylpropanoate
CID 102187212
1-Methyl-3-(2,6,6-trimethyl-1-cyclohexen-1-yl)propyl acetate
CID 586024
(R)-4-ethynyl-3,5,5-trimethyl-3-cyclohexen-1-yl acetate
CID 11264226
[4-Hydroxy-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-ynyl] acetate
CID 19736366
[(2S)-1-[(3S,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]but-3-yn-2-yl] 2,2-dimethylpropanoate
CID 11580149
[(2R)-1-[(3S,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]but-3-yn-2-yl] 2,2-dimethylpropanoate
CID 102187211
[5-methyl-1-[(1R)-1,5,5-trimethylcyclohex-2-en-1-yl]hex-5-en-3-yn-2-yl] acetate
CID 138965250
[(2S)-1-[(3S,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]but-3-yn-2-yl] acetate
CID 11593983
[(1S)-3-ethynyl-2,4,4-trimethylcyclohex-2-en-1-yl] acetate
CID 11608150
[(2R)-1-[(3S,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]but-3-yn-2-yl] acetate
CID 102081028
[4-(3-Acetyloxybut-1-ynyl)-3,5,5-trimethylcyclohex-3-en-1-yl] acetate
CID 14192542
(4-Ethynyl-3,5,5-trimethylcyclohex-3-en-1-yl) acetate
CID 14631295

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,6,6-trimethylcyclohexen-1-yl)but-3-yn-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(2S)-1-(2,6,6-trimethylcyclohexen-1-yl)but-3-yn-2-yl] 2,2-dimethylpropanoate (CID 102187216) is [(2S)-1-(2,6,6-trimethylcyclohexen-1-yl)but-3-yn-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S)-1-(2,6,6-trimethylcyclohexen-1-yl)but-3-yn-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2S)-1-(2,6,6-trimethylcyclohexen-1-yl)but-3-yn-2-yl] 2,2-dimethylpropanoate is C#C[C@H](CC1=C(C)CCCC1(C)C)OC(=O)C(C)(C)C.
What is the InChIKey of [(2S)-1-(2,6,6-trimethylcyclohexen-1-yl)but-3-yn-2-yl] 2,2-dimethylpropanoate?
The InChIKey is NLSHXIAGPSTZDP-CQSZACIVSA-N. The full InChI is InChI=1S/C18H28O2/c1-8-14(20-16(19)17(3,4)5)12-15-13(2)10-9-11-18(15,6)7/h1,14H,9-12H2,2-7H3/t14-/m1/s1.
What are the key properties of [(2S)-1-(2,6,6-trimethylcyclohexen-1-yl)but-3-yn-2-yl] 2,2-dimethylpropanoate?
[(2S)-1-(2,6,6-trimethylcyclohexen-1-yl)but-3-yn-2-yl] 2,2-dimethylpropanoate has a molecular weight of 276.42 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,6,6-trimethylcyclohexen-1-yl)but-3-yn-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 102187216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).