1-but-3-en-1-ynyl-2,2,6-trimethylcyclohexan-1-ol

C13H20O — CID 71372269

IUPAC1-but-3-en-1-ynyl-2,2,6-trimethylcyclohexan-1-ol
SMILESC=CC#CC1(O)C(C)CCCC1(C)C
InChIInChI=1S/C13H20O/c1-5-6-10-13(14)11(2)8-7-9-12(13,3)4/h5,11,14H,1,7-9H2,2-4H3
InChIKeyDIZMWWQPPVFART-UHFFFAOYSA-N
MW192.30 g/mol
LogP2.75
Rot. Bonds

About 1-but-3-en-1-ynyl-2,2,6-trimethylcyclohexan-1-ol

1-but-3-en-1-ynyl-2,2,6-trimethylcyclohexan-1-ol (PubChem CID 71372269) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is 1-but-3-en-1-ynyl-2,2,6-trimethylcyclohexan-1-ol.

Molecular Properties

Compound Name1-but-3-en-1-ynyl-2,2,6-trimethylcyclohexan-1-ol
PubChem CID71372269
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name1-but-3-en-1-ynyl-2,2,6-trimethylcyclohexan-1-ol
SMILESC=CC#CC1(O)C(C)CCCC1(C)C
InChIInChI=1S/C13H20O/c1-5-6-10-13(14)11(2)8-7-9-12(13,3)4/h5,11,14H,1,7-9H2,2-4H3
InChIKeyDIZMWWQPPVFART-UHFFFAOYSA-N
XLogP2.75
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 52.75
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

trans-(1R,2S)-1,2-dimethylcyclopentan-1-ol
CID 13057535
(1R)-2-methyl-1-prop-2-enylcyclopentan-1-ol
CID 147800064
cis-(1R,6S)-2,2,6-trimethyl-1-prop-2-enylcyclohexane-1-carboxylic acid
CID 121395484
ethyl 9-[(1S,6S)-1-hydroxy-2,2,6-trimethylcyclohexyl]-3,7-dimethyl-2,4,6-trioxonon-8-ynoate
CID 70610300
2,6,6,10-tetramethyl-1-oxaspiro[4.5]decan-2-ol
CID 18442256
2-ethenyl-2,3-dimethylcyclohexan-1-ol
CID 14604704
1,2-dimethyl-1-prop-2-enylcyclopentane
CID 148975719
1,2,2,3-tetramethylcyclohexan-1-ol;titanium
CID 151433332
(4S,4aS)-4,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-4a-ol
CID 3032717
(5S)-6,10,10-trimethylspiro[4.5]decan-3-ol
CID 130927419
1-(1,2,2,6-tetramethylcyclohexyl)propan-1-ol
CID 138691641
2-ethenyl-4-methyl-9-oxabicyclo[3.3.1]nonane-1,5-diol
CID 85352913

Frequently Asked Questions

What is the IUPAC name of 1-but-3-en-1-ynyl-2,2,6-trimethylcyclohexan-1-ol?
The IUPAC name of 1-but-3-en-1-ynyl-2,2,6-trimethylcyclohexan-1-ol (CID 71372269) is 1-but-3-en-1-ynyl-2,2,6-trimethylcyclohexan-1-ol.
What is the SMILES notation for 1-but-3-en-1-ynyl-2,2,6-trimethylcyclohexan-1-ol?
The canonical SMILES for 1-but-3-en-1-ynyl-2,2,6-trimethylcyclohexan-1-ol is C=CC#CC1(O)C(C)CCCC1(C)C.
What is the InChIKey of 1-but-3-en-1-ynyl-2,2,6-trimethylcyclohexan-1-ol?
The InChIKey is DIZMWWQPPVFART-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O/c1-5-6-10-13(14)11(2)8-7-9-12(13,3)4/h5,11,14H,1,7-9H2,2-4H3.
What are the key properties of 1-but-3-en-1-ynyl-2,2,6-trimethylcyclohexan-1-ol?
1-but-3-en-1-ynyl-2,2,6-trimethylcyclohexan-1-ol has a molecular weight of 192.30 g/mol, XLogP of 2.75, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-en-1-ynyl-2,2,6-trimethylcyclohexan-1-ol is sourced from PubChem (CID 71372269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).