(2S)-4-[(2S)-2,6,6-trimethyloxan-2-yl]but-3-yn-2-ol

C12H20O2 — CID 787933

IUPAC(2S)-4-[(2S)-2,6,6-trimethyloxan-2-yl]but-3-yn-2-ol
SMILESC[C@H](O)C#C[C@]1(C)CCCC(C)(C)O1
InChIInChI=1S/C12H20O2/c1-10(13)6-9-12(4)8-5-7-11(2,3)14-12/h10,13H,5,7-8H2,1-4H3/t10-,12-/m0/s1
InChIKeyPCGPJMKCVJTOHT-JQWIXIFHSA-N
MW196.29 g/mol
LogP2.11
Rot. Bonds

About (2S)-4-[(2S)-2,6,6-trimethyloxan-2-yl]but-3-yn-2-ol

(2S)-4-[(2S)-2,6,6-trimethyloxan-2-yl]but-3-yn-2-ol (PubChem CID 787933) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (2S)-4-[(2S)-2,6,6-trimethyloxan-2-yl]but-3-yn-2-ol.

Molecular Properties

Compound Name(2S)-4-[(2S)-2,6,6-trimethyloxan-2-yl]but-3-yn-2-ol
PubChem CID787933
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(2S)-4-[(2S)-2,6,6-trimethyloxan-2-yl]but-3-yn-2-ol
SMILESC[C@H](O)C#C[C@]1(C)CCCC(C)(C)O1
InChIInChI=1S/C12H20O2/c1-10(13)6-9-12(4)8-5-7-11(2,3)14-12/h10,13H,5,7-8H2,1-4H3/t10-,12-/m0/s1
InChIKeyPCGPJMKCVJTOHT-JQWIXIFHSA-N
XLogP2.11
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(2S)-2,6,6-trimethyloxan-2-yl]but-3-yn-2-ol?
The IUPAC name of (2S)-4-[(2S)-2,6,6-trimethyloxan-2-yl]but-3-yn-2-ol (CID 787933) is (2S)-4-[(2S)-2,6,6-trimethyloxan-2-yl]but-3-yn-2-ol.
What is the SMILES notation for (2S)-4-[(2S)-2,6,6-trimethyloxan-2-yl]but-3-yn-2-ol?
The canonical SMILES for (2S)-4-[(2S)-2,6,6-trimethyloxan-2-yl]but-3-yn-2-ol is C[C@H](O)C#C[C@]1(C)CCCC(C)(C)O1.
What is the InChIKey of (2S)-4-[(2S)-2,6,6-trimethyloxan-2-yl]but-3-yn-2-ol?
The InChIKey is PCGPJMKCVJTOHT-JQWIXIFHSA-N. The full InChI is InChI=1S/C12H20O2/c1-10(13)6-9-12(4)8-5-7-11(2,3)14-12/h10,13H,5,7-8H2,1-4H3/t10-,12-/m0/s1.
What are the key properties of (2S)-4-[(2S)-2,6,6-trimethyloxan-2-yl]but-3-yn-2-ol?
(2S)-4-[(2S)-2,6,6-trimethyloxan-2-yl]but-3-yn-2-ol has a molecular weight of 196.29 g/mol, XLogP of 2.11, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(2S)-2,6,6-trimethyloxan-2-yl]but-3-yn-2-ol is sourced from PubChem (CID 787933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).