2-Methyl-4-(tetrahydro-2,6,6-trimethyl-2H-pyran-2-yl)-3-butyn-2-ol

C13H22O2 — CID 2832770

IUPAC2-methyl-4-(2,6,6-trimethyloxan-2-yl)but-3-yn-2-ol
SMILESCC1(CCCC(O1)(C)C#CC(C)(C)O)C
InChIInChI=1S/C13H22O2/c1-11(2,14)9-10-13(5)8-6-7-12(3,4)15-13/h14H,6-8H2,1-5H3
InChIKeyYPIOECZVNPAIKU-UHFFFAOYSA-N
MW210.31 g/mol
LogP1.70
Rot. Bonds2

About 2-Methyl-4-(tetrahydro-2,6,6-trimethyl-2H-pyran-2-yl)-3-butyn-2-ol

2-Methyl-4-(tetrahydro-2,6,6-trimethyl-2H-pyran-2-yl)-3-butyn-2-ol (PubChem CID 2832770) has the molecular formula C13H22O2 and a molecular weight of 210.31 g/mol. Its IUPAC name is 2-methyl-4-(2,6,6-trimethyloxan-2-yl)but-3-yn-2-ol.

Molecular Properties

Compound Name2-Methyl-4-(tetrahydro-2,6,6-trimethyl-2H-pyran-2-yl)-3-butyn-2-ol
PubChem CID2832770
Molecular FormulaC13H22O2
Molecular Weight210.31 g/mol
Exact Mass210.16
IUPAC Name2-methyl-4-(2,6,6-trimethyloxan-2-yl)but-3-yn-2-ol
SMILESCC1(CCCC(O1)(C)C#CC(C)(C)O)C
InChIInChI=1S/C13H22O2/c1-11(2,14)9-10-13(5)8-6-7-12(3,4)15-13/h14H,6-8H2,1-5H3
InChIKeyYPIOECZVNPAIKU-UHFFFAOYSA-N
XLogP1.70
TPSA29.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity303

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.31
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2H-Pyran, 2-ethynyltetrahydro-2,6,6-trimethyl-
CID 114570
4-(2,6,6-trimethyltetrahydro-2H-pyran-2-yl)but-3-yn-2-ol
CID 2832768
4-Ethynyl-2,2,6,6-tetramethyloxane
CID 126970550
1-(2,6,6-Trimethyloxan-2-yl)pent-1-yn-3-ol
CID 2832769
2,2'-buta-1,3-diyne-1,4-diylbis(2,6,6-trimethyltetrahydro-2H-pyran)
CID 5311753
(2S)-2-ethynyl-2,6,6-trimethyloxane
CID 6580321
4-Ethynyl-2,2,6,6-tetramethyl-tetrahydro-pyran-4-ol
CID 117875111
2,2,4,6,6-Pentamethyloxan-4-ol
CID 117893985
4-Ethyl-2,2,6,6-tetramethyloxan-4-ol
CID 122645358
Ethane;2-ethynyl-2,6,6-trimethyloxane
CID 145135988
2,2,6,6-Tetramethyloxane-4,4-diol
CID 174165365
(2S)-4-[(2S)-2,6,6-trimethyloxan-2-yl]but-3-yn-2-ol
CID 787933

Frequently Asked Questions

What is the IUPAC name of 2-Methyl-4-(tetrahydro-2,6,6-trimethyl-2H-pyran-2-yl)-3-butyn-2-ol?
The IUPAC name of 2-Methyl-4-(tetrahydro-2,6,6-trimethyl-2H-pyran-2-yl)-3-butyn-2-ol (CID 2832770) is 2-methyl-4-(2,6,6-trimethyloxan-2-yl)but-3-yn-2-ol.
What is the SMILES notation for 2-Methyl-4-(tetrahydro-2,6,6-trimethyl-2H-pyran-2-yl)-3-butyn-2-ol?
The canonical SMILES for 2-Methyl-4-(tetrahydro-2,6,6-trimethyl-2H-pyran-2-yl)-3-butyn-2-ol is CC1(CCCC(O1)(C)C#CC(C)(C)O)C.
What is the InChIKey of 2-Methyl-4-(tetrahydro-2,6,6-trimethyl-2H-pyran-2-yl)-3-butyn-2-ol?
The InChIKey is YPIOECZVNPAIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-11(2,14)9-10-13(5)8-6-7-12(3,4)15-13/h14H,6-8H2,1-5H3.
What are the key properties of 2-Methyl-4-(tetrahydro-2,6,6-trimethyl-2H-pyran-2-yl)-3-butyn-2-ol?
2-Methyl-4-(tetrahydro-2,6,6-trimethyl-2H-pyran-2-yl)-3-butyn-2-ol has a molecular weight of 210.31 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-Methyl-4-(tetrahydro-2,6,6-trimethyl-2H-pyran-2-yl)-3-butyn-2-ol is sourced from PubChem (CID 2832770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).