[(2S)-1-[(3S,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]but-3-yn-2-yl] 2,2-dimethylpropanoate

C19H30O2 — CID 11580149

IUPAC[(2S)-1-[(3S,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]but-3-yn-2-yl] 2,2-dimethylpropanoate
SMILESC#C[C@H](CC1=C[C@H](C(C)C)CC[C@H]1C)OC(=O)C(C)(C)C
InChIInChI=1S/C19H30O2/c1-8-17(21-18(20)19(5,6)7)12-16-11-15(13(2)3)10-9-14(16)4/h1,11,13-15,17H,9-10,12H2,2-7H3/t14-,15-,17-/m1/s1
InChIKeyIKMCFHUUMFOESZ-BFYDXBDKSA-N
MW290.45 g/mol
LogP4.60
Rot. Bonds4

About [(2S)-1-[(3S,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]but-3-yn-2-yl] 2,2-dimethylpropanoate

[(2S)-1-[(3S,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]but-3-yn-2-yl] 2,2-dimethylpropanoate (PubChem CID 11580149) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is [(2S)-1-[(3S,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]but-3-yn-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S)-1-[(3S,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]but-3-yn-2-yl] 2,2-dimethylpropanoate
PubChem CID11580149
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name[(2S)-1-[(3S,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]but-3-yn-2-yl] 2,2-dimethylpropanoate
SMILESC#C[C@H](CC1=C[C@H](C(C)C)CC[C@H]1C)OC(=O)C(C)(C)C
InChIInChI=1S/C19H30O2/c1-8-17(21-18(20)19(5,6)7)12-16-11-15(13(2)3)10-9-14(16)4/h1,11,13-15,17H,9-10,12H2,2-7H3/t14-,15-,17-/m1/s1
InChIKeyIKMCFHUUMFOESZ-BFYDXBDKSA-N
XLogP4.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 54.60
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-[(3S,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]but-3-yn-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(2S)-1-[(3S,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]but-3-yn-2-yl] 2,2-dimethylpropanoate (CID 11580149) is [(2S)-1-[(3S,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]but-3-yn-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S)-1-[(3S,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]but-3-yn-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2S)-1-[(3S,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]but-3-yn-2-yl] 2,2-dimethylpropanoate is C#C[C@H](CC1=C[C@H](C(C)C)CC[C@H]1C)OC(=O)C(C)(C)C.
What is the InChIKey of [(2S)-1-[(3S,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]but-3-yn-2-yl] 2,2-dimethylpropanoate?
The InChIKey is IKMCFHUUMFOESZ-BFYDXBDKSA-N. The full InChI is InChI=1S/C19H30O2/c1-8-17(21-18(20)19(5,6)7)12-16-11-15(13(2)3)10-9-14(16)4/h1,11,13-15,17H,9-10,12H2,2-7H3/t14-,15-,17-/m1/s1.
What are the key properties of [(2S)-1-[(3S,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]but-3-yn-2-yl] 2,2-dimethylpropanoate?
[(2S)-1-[(3S,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]but-3-yn-2-yl] 2,2-dimethylpropanoate has a molecular weight of 290.45 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(3S,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]but-3-yn-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11580149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).