(2S)-6-but-2-ynyl-2-ethenyl-2-hydroxycyclohexan-1-one

C12H16O2 — CID 135076433

IUPAC(2S)-6-but-2-ynyl-2-ethenyl-2-hydroxycyclohexan-1-one
SMILESC=C[C@@]1(O)CCCC(CC#CC)C1=O
InChIInChI=1S/C12H16O2/c1-3-5-7-10-8-6-9-12(14,4-2)11(10)13/h4,10,14H,2,6-9H2,1H3/t10?,12-/m1/s1
InChIKeyZLYNNVWUQNTIBF-TVKKRMFBSA-N
MW192.26 g/mol
LogP1.69
Rot. Bonds2

About (2S)-6-but-2-ynyl-2-ethenyl-2-hydroxycyclohexan-1-one

(2S)-6-but-2-ynyl-2-ethenyl-2-hydroxycyclohexan-1-one (PubChem CID 135076433) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is (2S)-6-but-2-ynyl-2-ethenyl-2-hydroxycyclohexan-1-one.

Molecular Properties

Compound Name(2S)-6-but-2-ynyl-2-ethenyl-2-hydroxycyclohexan-1-one
PubChem CID135076433
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name(2S)-6-but-2-ynyl-2-ethenyl-2-hydroxycyclohexan-1-one
SMILESC=C[C@@]1(O)CCCC(CC#CC)C1=O
InChIInChI=1S/C12H16O2/c1-3-5-7-10-8-6-9-12(14,4-2)11(10)13/h4,10,14H,2,6-9H2,1H3/t10?,12-/m1/s1
InChIKeyZLYNNVWUQNTIBF-TVKKRMFBSA-N
XLogP1.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

trans-(2S,6R)-2-ethenyl-2-hydroxy-6-prop-2-enylcyclohexan-1-one
CID 102011600
cis-(2R,6R)-2-ethenyl-2-hydroxy-6-prop-2-enylcyclohexan-1-one
CID 102373491
(4Z)-1-hydroxybicyclo[7.3.1]tridec-4-en-2,6-diyn-13-one
CID 15236996
1-Hydroxybicyclo[7.3.1]tridec-4-en-2,6-diyn-13-one
CID 53683314
4-Hydroxy-4-pentyl-2-prop-2-enylcyclohexan-1-one
CID 70081936
1-Cyclohexyl-2-hydroxy-2-methylhex-5-en-1-one
CID 140419733
cis-(2S,6S)-2-ethenyl-2-hydroxy-6-prop-2-enylcyclohexan-1-one
CID 11217592
cis-(2S,6S)-2-hydroxy-2,6-bis(prop-2-enyl)cyclohexan-1-one
CID 102011603
trans-(2S,6R)-2-hydroxy-2,6-bis(prop-2-enyl)cyclohexan-1-one
CID 102011604
trans-(2R,6S)-2-ethenyl-2-hydroxy-6-prop-2-enylcyclohexan-1-one
CID 102373492
cis-(2R,6R)-2-hydroxy-2,6-bis(prop-2-enyl)cyclohexan-1-one
CID 102373493
trans-(2R,6S)-2-hydroxy-2,6-bis(prop-2-enyl)cyclohexan-1-one
CID 102373494

Frequently Asked Questions

What is the IUPAC name of (2S)-6-but-2-ynyl-2-ethenyl-2-hydroxycyclohexan-1-one?
The IUPAC name of (2S)-6-but-2-ynyl-2-ethenyl-2-hydroxycyclohexan-1-one (CID 135076433) is (2S)-6-but-2-ynyl-2-ethenyl-2-hydroxycyclohexan-1-one.
What is the SMILES notation for (2S)-6-but-2-ynyl-2-ethenyl-2-hydroxycyclohexan-1-one?
The canonical SMILES for (2S)-6-but-2-ynyl-2-ethenyl-2-hydroxycyclohexan-1-one is C=C[C@@]1(O)CCCC(CC#CC)C1=O.
What is the InChIKey of (2S)-6-but-2-ynyl-2-ethenyl-2-hydroxycyclohexan-1-one?
The InChIKey is ZLYNNVWUQNTIBF-TVKKRMFBSA-N. The full InChI is InChI=1S/C12H16O2/c1-3-5-7-10-8-6-9-12(14,4-2)11(10)13/h4,10,14H,2,6-9H2,1H3/t10?,12-/m1/s1.
What are the key properties of (2S)-6-but-2-ynyl-2-ethenyl-2-hydroxycyclohexan-1-one?
(2S)-6-but-2-ynyl-2-ethenyl-2-hydroxycyclohexan-1-one has a molecular weight of 192.26 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-but-2-ynyl-2-ethenyl-2-hydroxycyclohexan-1-one is sourced from PubChem (CID 135076433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).