4-ethynyl-3,5,5-trimethylcyclohex-3-en-1-ol

C11H16O — CID 14631296

IUPAC4-ethynyl-3,5,5-trimethylcyclohex-3-en-1-ol
SMILESC#CC1=C(C)CC(O)CC1(C)C
InChIInChI=1S/C11H16O/c1-5-10-8(2)6-9(12)7-11(10,3)4/h1,9,12H,6-7H2,2-4H3
InChIKeyMHLBWNWOWDNOKE-UHFFFAOYSA-N
MW164.25 g/mol
LogP2.12
Rot. Bonds

About 4-ethynyl-3,5,5-trimethylcyclohex-3-en-1-ol

4-ethynyl-3,5,5-trimethylcyclohex-3-en-1-ol (PubChem CID 14631296) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is 4-ethynyl-3,5,5-trimethylcyclohex-3-en-1-ol.

Molecular Properties

Compound Name4-ethynyl-3,5,5-trimethylcyclohex-3-en-1-ol
PubChem CID14631296
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name4-ethynyl-3,5,5-trimethylcyclohex-3-en-1-ol
SMILESC#CC1=C(C)CC(O)CC1(C)C
InChIInChI=1S/C11H16O/c1-5-10-8(2)6-9(12)7-11(10,3)4/h1,9,12H,6-7H2,2-4H3
InChIKeyMHLBWNWOWDNOKE-UHFFFAOYSA-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

4-(3-Hydroxybutyn-1-yl)-3,5,5-trimethylcyclohex-3-en-1-ol
CID 3015541
(1R)-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 101117796
3-Hydroxy-7,8-didehydro-beta-ionone
CID 6430825
(1R)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 11298813
(1S)-4-(3-hydroxybutyl)-3,5,5-trimethylcyclohex-3-en-1-ol
CID 100927631
(1R)-3-[(3S)-3-hydroxybutyl]-2,2,4-trimethylcyclohex-3-en-1-ol
CID 102026252
(1R)-3,4,5,5-tetramethylcyclohex-3-en-1-ol
CID 54504874
(1S)-4-[(3S)-3-hydroxybut-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 92467549
4-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-yn-2-one
CID 163024563
2,6,6-Trimethyl-1-[1-hydroxy-2-butynyl]-1-cyclohexene
CID 13952038
4-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 14631281
4-(3-Hydroxybutyl)-3,5,5-trimethylcyclohex-3-en-1-ol
CID 15406338

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-3,5,5-trimethylcyclohex-3-en-1-ol?
The IUPAC name of 4-ethynyl-3,5,5-trimethylcyclohex-3-en-1-ol (CID 14631296) is 4-ethynyl-3,5,5-trimethylcyclohex-3-en-1-ol.
What is the SMILES notation for 4-ethynyl-3,5,5-trimethylcyclohex-3-en-1-ol?
The canonical SMILES for 4-ethynyl-3,5,5-trimethylcyclohex-3-en-1-ol is C#CC1=C(C)CC(O)CC1(C)C.
What is the InChIKey of 4-ethynyl-3,5,5-trimethylcyclohex-3-en-1-ol?
The InChIKey is MHLBWNWOWDNOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O/c1-5-10-8(2)6-9(12)7-11(10,3)4/h1,9,12H,6-7H2,2-4H3.
What are the key properties of 4-ethynyl-3,5,5-trimethylcyclohex-3-en-1-ol?
4-ethynyl-3,5,5-trimethylcyclohex-3-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 4-ethynyl-3,5,5-trimethylcyclohex-3-en-1-ol is sourced from PubChem (CID 14631296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).