(1S)-3-ethynyl-2,4,4-trimethylcyclohex-2-en-1-ol

C11H16O — CID 11557342

IUPAC(1S)-3-ethynyl-2,4,4-trimethylcyclohex-2-en-1-ol
SMILESC#CC1=C(C)[C@@H](O)CCC1(C)C
InChIInChI=1S/C11H16O/c1-5-9-8(2)10(12)6-7-11(9,3)4/h1,10,12H,6-7H2,2-4H3/t10-/m0/s1
InChIKeyFFQLWKGBQKJMBY-JTQLQIEISA-N
MW164.25 g/mol
LogP2.12
Rot. Bonds

About (1S)-3-ethynyl-2,4,4-trimethylcyclohex-2-en-1-ol

(1S)-3-ethynyl-2,4,4-trimethylcyclohex-2-en-1-ol (PubChem CID 11557342) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is (1S)-3-ethynyl-2,4,4-trimethylcyclohex-2-en-1-ol.

Molecular Properties

Compound Name(1S)-3-ethynyl-2,4,4-trimethylcyclohex-2-en-1-ol
PubChem CID11557342
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name(1S)-3-ethynyl-2,4,4-trimethylcyclohex-2-en-1-ol
SMILESC#CC1=C(C)[C@@H](O)CCC1(C)C
InChIInChI=1S/C11H16O/c1-5-9-8(2)10(12)6-7-11(9,3)4/h1,10,12H,6-7H2,2-4H3/t10-/m0/s1
InChIKeyFFQLWKGBQKJMBY-JTQLQIEISA-N
XLogP2.12
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,6,6-Trimethylcyclohexene-1-methanol
CID 111664
4-(3-Hydroxybutyn-1-yl)-3,5,5-trimethylcyclohex-3-en-1-ol
CID 3015541
1-(2,6,6-Trimethylcyclohex-1-enyl)ethanol
CID 539545
3-(3-Hydroxybutyl)-2,4,4-trimethylcyclohex-2-en-1-ol
CID 11356316
(1S)-4-[(3S)-3-hydroxybut-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 92467549
(1S,2S)-3,4,5,5-tetramethylcyclohex-3-ene-1,2-diol
CID 163105262
2,6,6-Trimethyl-1-[1-hydroxy-2-butynyl]-1-cyclohexene
CID 13952038
4-Ethynyl-3,5,5-trimethylcyclohex-3-en-1-ol
CID 14631296
3-(15-Hydroxypentadecyl)-2,4,4-trimethylcyclohex-2-en-1-ol
CID 90940518
1-Cyclohexene-1-ethanol, 3-hydroxy-2,6,6-trimethyl-
CID 12150831
4-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 14631281
(1R)-4-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 88661190

Frequently Asked Questions

What is the IUPAC name of (1S)-3-ethynyl-2,4,4-trimethylcyclohex-2-en-1-ol?
The IUPAC name of (1S)-3-ethynyl-2,4,4-trimethylcyclohex-2-en-1-ol (CID 11557342) is (1S)-3-ethynyl-2,4,4-trimethylcyclohex-2-en-1-ol.
What is the SMILES notation for (1S)-3-ethynyl-2,4,4-trimethylcyclohex-2-en-1-ol?
The canonical SMILES for (1S)-3-ethynyl-2,4,4-trimethylcyclohex-2-en-1-ol is C#CC1=C(C)[C@@H](O)CCC1(C)C.
What is the InChIKey of (1S)-3-ethynyl-2,4,4-trimethylcyclohex-2-en-1-ol?
The InChIKey is FFQLWKGBQKJMBY-JTQLQIEISA-N. The full InChI is InChI=1S/C11H16O/c1-5-9-8(2)10(12)6-7-11(9,3)4/h1,10,12H,6-7H2,2-4H3/t10-/m0/s1.
What are the key properties of (1S)-3-ethynyl-2,4,4-trimethylcyclohex-2-en-1-ol?
(1S)-3-ethynyl-2,4,4-trimethylcyclohex-2-en-1-ol has a molecular weight of 164.25 g/mol, XLogP of 2.12, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-ethynyl-2,4,4-trimethylcyclohex-2-en-1-ol is sourced from PubChem (CID 11557342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).