4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-yn-2-ol

C13H18O — CID 11412849

IUPAC4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-yn-2-ol
SMILESCC1=C(C#CC(C)O)C(C)(C)CC=C1
InChIInChI=1S/C13H18O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-6,11,14H,9H2,1-4H3
InChIKeyZNBPOSMCKDWSMR-UHFFFAOYSA-N
MW190.29 g/mol
LogP2.67
Rot. Bonds

About 4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-yn-2-ol

4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-yn-2-ol (PubChem CID 11412849) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is 4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-yn-2-ol.

Molecular Properties

Compound Name4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-yn-2-ol
PubChem CID11412849
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-yn-2-ol
SMILESCC1=C(C#CC(C)O)C(C)(C)CC=C1
InChIInChI=1S/C13H18O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-6,11,14H,9H2,1-4H3
InChIKeyZNBPOSMCKDWSMR-UHFFFAOYSA-N
XLogP2.67
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 52.67
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

(E,2R)-4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-ol
CID 163084598
4-(2,6,6-Trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-ol
CID 71354538
(3E,5E)-5-(tert-pentyl)octa-3,5-dien-2-ol
CID 89907344
(3R)-4,4-dimethyl-1-(2-methylcyclobuten-1-yl)hept-6-en-1-yn-3-ol
CID 14379158
(2R,4Z)-4-(6,6-dimethyl-2-methylidenecyclohex-3-en-1-ylidene)butan-2-ol
CID 135035209
6,6,9-Trimethyldeca-1,8-dien-3-yn-5-ol
CID 154707186
(E)-5-(6,6-dimethylcyclohex-1-en-1-yl)pent-4-en-2-yn-1-ol
CID 166449533
3,4-Didehydro-beta-ionol
CID 6428792
(4E)-3-methyl-3-(3-methylbut-2-enyl)hepta-4,6-dien-2-ol
CID 20501810
2,6,6-Trimethyl-1-[1-hydroxy-2-butynyl]-1,3-cyclohexadiene
CID 23338079
3-Methyl-3-(3-methylbut-2-enyl)hepta-4,6-dien-2-ol
CID 54332115
1-(1-Prop-2-enylcyclohexa-2,4-dien-1-yl)ethanol
CID 68896861

Frequently Asked Questions

What is the IUPAC name of 4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-yn-2-ol?
The IUPAC name of 4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-yn-2-ol (CID 11412849) is 4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-yn-2-ol.
What is the SMILES notation for 4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-yn-2-ol?
The canonical SMILES for 4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-yn-2-ol is CC1=C(C#CC(C)O)C(C)(C)CC=C1.
What is the InChIKey of 4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-yn-2-ol?
The InChIKey is ZNBPOSMCKDWSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-6,11,14H,9H2,1-4H3.
What are the key properties of 4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-yn-2-ol?
4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-yn-2-ol has a molecular weight of 190.29 g/mol, XLogP of 2.67, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-yn-2-ol is sourced from PubChem (CID 11412849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).