(2S)-1-(2,6,6-trimethylcyclohexen-1-yl)but-3-yn-2-ol

C13H20O — CID 130607855

IUPAC(2S)-1-(2,6,6-trimethylcyclohexen-1-yl)but-3-yn-2-ol
SMILESC#C[C@@H](O)CC1=C(C)CCCC1(C)C
InChIInChI=1S/C13H20O/c1-5-11(14)9-12-10(2)7-6-8-13(12,3)4/h1,11,14H,6-9H2,2-4H3/t11-/m1/s1
InChIKeyFBNOJLUMHRLBBW-LLVKDONJSA-N
MW192.30 g/mol
LogP2.90
Rot. Bonds2

About (2S)-1-(2,6,6-trimethylcyclohexen-1-yl)but-3-yn-2-ol

(2S)-1-(2,6,6-trimethylcyclohexen-1-yl)but-3-yn-2-ol (PubChem CID 130607855) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is (2S)-1-(2,6,6-trimethylcyclohexen-1-yl)but-3-yn-2-ol.

Molecular Properties

Compound Name(2S)-1-(2,6,6-trimethylcyclohexen-1-yl)but-3-yn-2-ol
PubChem CID130607855
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name(2S)-1-(2,6,6-trimethylcyclohexen-1-yl)but-3-yn-2-ol
SMILESC#C[C@@H](O)CC1=C(C)CCCC1(C)C
InChIInChI=1S/C13H20O/c1-5-11(14)9-12-10(2)7-6-8-13(12,3)4/h1,11,14H,6-9H2,2-4H3/t11-/m1/s1
InChIKeyFBNOJLUMHRLBBW-LLVKDONJSA-N
XLogP2.90
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(2,6,6-trimethylcyclohexen-1-yl)but-3-yn-2-ol?
The IUPAC name of (2S)-1-(2,6,6-trimethylcyclohexen-1-yl)but-3-yn-2-ol (CID 130607855) is (2S)-1-(2,6,6-trimethylcyclohexen-1-yl)but-3-yn-2-ol.
What is the SMILES notation for (2S)-1-(2,6,6-trimethylcyclohexen-1-yl)but-3-yn-2-ol?
The canonical SMILES for (2S)-1-(2,6,6-trimethylcyclohexen-1-yl)but-3-yn-2-ol is C#C[C@@H](O)CC1=C(C)CCCC1(C)C.
What is the InChIKey of (2S)-1-(2,6,6-trimethylcyclohexen-1-yl)but-3-yn-2-ol?
The InChIKey is FBNOJLUMHRLBBW-LLVKDONJSA-N. The full InChI is InChI=1S/C13H20O/c1-5-11(14)9-12-10(2)7-6-8-13(12,3)4/h1,11,14H,6-9H2,2-4H3/t11-/m1/s1.
What are the key properties of (2S)-1-(2,6,6-trimethylcyclohexen-1-yl)but-3-yn-2-ol?
(2S)-1-(2,6,6-trimethylcyclohexen-1-yl)but-3-yn-2-ol has a molecular weight of 192.30 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,6,6-trimethylcyclohexen-1-yl)but-3-yn-2-ol is sourced from PubChem (CID 130607855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).